https://scidata.unf.edu/facet/00012275
generated at: 2022-12-12 18:43:34.596735
version: 2

SciData JSON-LD chemical twin file for bis(trifluoromethylsulfonyl)azanide;4-ethyl-4-methylmorpholin-4-ium
type: scidataFramework
uid: chalklab_chemtwin_FBWSQIKCOAWUQM-UHFFFAOYSA-N
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/FBWSQIKCOAWUQM-UHFFFAOYSA-N.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_26833
ids: obo:CHEBI_24061
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: bis(trifluoromethylsulfonyl)azanide;4-ethyl-4-methylmorpholin-4-ium
iupacname: bis(trifluoromethylsulfonyl)azanide;4-ethyl-4-methylmorpholin-4-ium
formula: C9H16F6N2O5S2
molweight: 410.4
monoisotopicmass: 410.04
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C7H16NO.C2F6NO4S2/c1-3-8(2)4-6-9-7-5-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-7H2,1-2H3;/q+1;-1
inchikey: FBWSQIKCOAWUQM-UHFFFAOYSA-N
csmiles: CC[N+]1(CCOCC1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
ismiles: CC[N+]1(CCOCC1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
pubchem: 129830264

descriptor
type: CHEMINF_000123
heavy atom: 24
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 12
h bond donor: 0
rotatable bond: 3
covalent unit: 2
tautomers: -1

1
type: NCIT C1940
name: Sulfur
element: obo:CHEBI_26833

2
type: NCIT C1940
name: Fluorine
element: obo:CHEBI_24061

3
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

4
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

5
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

6
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 3.4641
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2
doublebonds: 2

2
type: CHEBI_33250
element: element/1/
xcoord: 1.7320
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2
doublebonds: 2

3
type: CHEBI_33250
element: element/2/
xcoord: 5.1962
ycoord: 1.8660
zcoord: 0.0000
singlebonds: 1

4
type: CHEBI_33250
element: element/2/
xcoord: 3.8301
ycoord: 2.2320
zcoord: 0.0000
singlebonds: 1

5
type: CHEBI_33250
element: element/2/
xcoord: 4.8301
ycoord: 0.5000
zcoord: 0.0000
singlebonds: 1

6
type: CHEBI_33250
element: element/2/
xcoord: 0.0000
ycoord: 1.8660
zcoord: 0.0000
singlebonds: 1

7
type: CHEBI_33250
element: element/2/
xcoord: 0.3660
ycoord: 0.5000
zcoord: 0.0000
singlebonds: 1

8
type: CHEBI_33250
element: element/2/
xcoord: 1.3660
ycoord: 2.2320
zcoord: 0.0000
singlebonds: 1

9
type: CHEBI_33250
element: element/3/
xcoord: 2.9198
ycoord: 7.7181
zcoord: 0.0000
singlebonds: 2

10
type: CHEBI_33250
element: element/3/
xcoord: 2.9641
ycoord: 1.7320
zcoord: 0.0000
doublebonds: 1

11
type: CHEBI_33250
element: element/3/
xcoord: 3.9641
ycoord: 0.0000
zcoord: 0.0000
doublebonds: 1

12
type: CHEBI_33250
element: element/3/
xcoord: 1.2320
ycoord: 0.0000
zcoord: 0.0000
doublebonds: 1

13
type: CHEBI_33250
element: element/3/
xcoord: 2.2320
ycoord: 1.7320
zcoord: 0.0000
doublebonds: 1

14
type: CHEBI_33250
element: element/4/
xcoord: 2.9198
ycoord: 5.7181
zcoord: 0.0000
singlebonds: 4
charge: 1

15
type: CHEBI_33250
element: element/4/
xcoord: 2.5981
ycoord: 0.3660
zcoord: 0.0000
singlebonds: 2
charge: -1

16
type: CHEBI_33250
element: element/5/
xcoord: 3.7858
ycoord: 6.2181
zcoord: 0.0000
singlebonds: 4

17
type: CHEBI_33250
element: element/5/
xcoord: 2.0538
ycoord: 6.2181
zcoord: 0.0000
singlebonds: 4

18
type: CHEBI_33250
element: element/5/
xcoord: 2.4198
ycoord: 4.8520
zcoord: 0.0000
singlebonds: 4

19
type: CHEBI_33250
element: element/5/
xcoord: 3.4198
ycoord: 4.8520
zcoord: 0.0000
singlebonds: 4

20
type: CHEBI_33250
element: element/5/
xcoord: 3.7858
ycoord: 7.2181
zcoord: 0.0000
singlebonds: 4

21
type: CHEBI_33250
element: element/5/
xcoord: 2.0538
ycoord: 7.2181
zcoord: 0.0000
singlebonds: 4

22
type: CHEBI_33250
element: element/5/
xcoord: 1.4198
ycoord: 4.8520
zcoord: 0.0000
singlebonds: 4

23
type: CHEBI_33250
element: element/5/
xcoord: 4.3301
ycoord: 1.3660
zcoord: 0.0000
singlebonds: 4

24
type: CHEBI_33250
element: element/5/
xcoord: 0.8660
ycoord: 1.3660
zcoord: 0.0000
singlebonds: 4

25
type: CHEBI_33250
element: element/6/
xcoord: 3.9978
ycoord: 5.6355
zcoord: 0.0000
singlebonds: 1

26
type: CHEBI_33250
element: element/6/
xcoord: 4.3964
ycoord: 6.3257
zcoord: 0.0000
singlebonds: 1

27
type: CHEBI_33250
element: element/6/
xcoord: 1.4432
ycoord: 6.3257
zcoord: 0.0000
singlebonds: 1

28
type: CHEBI_33250
element: element/6/
xcoord: 1.8417
ycoord: 5.6355
zcoord: 0.0000
singlebonds: 1

29
type: CHEBI_33250
element: element/6/
xcoord: 2.3121
ycoord: 4.2415
zcoord: 0.0000
singlebonds: 1

30
type: CHEBI_33250
element: element/6/
xcoord: 3.0024
ycoord: 4.6400
zcoord: 0.0000
singlebonds: 1

31
type: CHEBI_33250
element: element/6/
xcoord: 2.8828
ycoord: 4.5420
zcoord: 0.0000
singlebonds: 1

32
type: CHEBI_33250
element: element/6/
xcoord: 3.7298
ycoord: 4.3151
zcoord: 0.0000
singlebonds: 1

33
type: CHEBI_33250
element: element/6/
xcoord: 3.9567
ycoord: 5.1620
zcoord: 0.0000
singlebonds: 1

34
type: CHEBI_33250
element: element/6/
xcoord: 4.3964
ycoord: 7.1104
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/6/
xcoord: 3.9978
ycoord: 7.8007
zcoord: 0.0000
singlebonds: 1

36
type: CHEBI_33250
element: element/6/
xcoord: 1.8417
ycoord: 7.8007
zcoord: 0.0000
singlebonds: 1

37
type: CHEBI_33250
element: element/6/
xcoord: 1.4432
ycoord: 7.1104
zcoord: 0.0000
singlebonds: 1

38
type: CHEBI_33250
element: element/6/
xcoord: 1.4198
ycoord: 5.4720
zcoord: 0.0000
singlebonds: 1

39
type: CHEBI_33250
element: element/6/
xcoord: 0.7998
ycoord: 4.8520
zcoord: 0.0000
singlebonds: 1

40
type: CHEBI_33250
element: element/6/
xcoord: 1.4198
ycoord: 4.2320
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/10/

2
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/11/

3
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/15/

4
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/23/

5
type: SIO_011118
order: 2
atoms: atom/2/
atoms: atom/12/

6
type: SIO_011118
order: 2
atoms: atom/2/
atoms: atom/13/

7
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/15/

8
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/24/

9
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/23/

10
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/23/

11
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/23/

12
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/24/

13
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/24/

14
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/24/

15
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/20/

16
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/21/

17
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/16/

18
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/17/

19
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/18/

20
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/19/

21
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/20/

22
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/25/

23
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/26/

24
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/21/

25
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/27/

26
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/28/

27
type: SIO_011118
order: 1
atoms: atom/18/
atoms: atom/22/

28
type: SIO_011118
order: 1
atoms: atom/18/
atoms: atom/29/

29
type: SIO_011118
order: 1
atoms: atom/18/
atoms: atom/30/

30
type: SIO_011118
order: 1
atoms: atom/19/
atoms: atom/31/

31
type: SIO_011118
order: 1
atoms: atom/19/
atoms: atom/32/

32
type: SIO_011118
order: 1
atoms: atom/19/
atoms: atom/33/

33
type: SIO_011118
order: 1
atoms: atom/20/
atoms: atom/34/

34
type: SIO_011118
order: 1
atoms: atom/20/
atoms: atom/35/

35
type: SIO_011118
order: 1
atoms: atom/21/
atoms: atom/36/

36
type: SIO_011118
order: 1
atoms: atom/21/
atoms: atom/37/

37
type: SIO_011118
order: 1
atoms: atom/22/
atoms: atom/38/

38
type: SIO_011118
order: 1
atoms: atom/22/
atoms: atom/39/

39
type: SIO_011118
order: 1
atoms: atom/22/
atoms: atom/40/

Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/