bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate)

C9H3BiF9N3O9S3 — CID 173339741

IUPACbismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate)
SMILESN#CC(F)C(F)(F)S(=O)(=O)[O-].N#CC(F)C(F)(F)S(=O)(=O)[O-].N#CC(F)C(F)(F)S(=O)(=O)[O-].[Bi+3]
InChIInChI=1S/3C3H2F3NO3S.Bi/c3*4-2(1-7)3(5,6)11(8,9)10;/h3*2H,(H,8,9,10);/q;;;+3/p-3
InChIKeyGXIHRFJTXUHYAD-UHFFFAOYSA-K
MW773.30 g/mol
LogP-0.42
Rot. Bonds6

About bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate)

bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate) (PubChem CID 173339741) has the molecular formula C9H3BiF9N3O9S3 and a molecular weight of 773.30 g/mol. Its IUPAC name is bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate).

Molecular Properties

Compound Namebismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate)
PubChem CID173339741
Molecular FormulaC9H3BiF9N3O9S3
Molecular Weight773.30 g/mol
Exact Mass772.87
IUPAC Namebismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate)
SMILESN#CC(F)C(F)(F)S(=O)(=O)[O-].N#CC(F)C(F)(F)S(=O)(=O)[O-].N#CC(F)C(F)(F)S(=O)(=O)[O-].[Bi+3]
InChIInChI=1S/3C3H2F3NO3S.Bi/c3*4-2(1-7)3(5,6)11(8,9)10;/h3*2H,(H,8,9,10);/q;;;+3/p-3
InChIKeyGXIHRFJTXUHYAD-UHFFFAOYSA-K
XLogP-0.42
TPSA242.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 1,1,2,2-tetrafluoroethanesulfonate
CID 87303573
1,1,2,3,3-pentafluoropropane-1-sulfonate
CID 58298540
fluoromethanetrisulfonate
CID 59641509
tetrakis(acetonitrile);copper;trifluoromethanesulfonate
CID 15900616
tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate
CID 169446995
acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)
CID 174984454
scandium(3+);tris(trifluoromethanesulfonate);hydrate
CID 134128705
copper;bis(trifluoromethanesulfonate);trihydrate
CID 140682148
lanthanum(3+);tris(trifluoromethanesulfonate);hydrate
CID 71311383
lanthanum(3+);trifluoromethanesulfonate;hydrate
CID 22625223
erbium(3+);tris(trifluoromethanesulfonate);hydrate
CID 141284699
dimethylsulfanium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 161156504

Frequently Asked Questions

What is the IUPAC name of bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate)?
The IUPAC name of bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate) (CID 173339741) is bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate).
What is the SMILES notation for bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate)?
The canonical SMILES for bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate) is N#CC(F)C(F)(F)S(=O)(=O)[O-].N#CC(F)C(F)(F)S(=O)(=O)[O-].N#CC(F)C(F)(F)S(=O)(=O)[O-].[Bi+3].
What is the InChIKey of bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate)?
The InChIKey is GXIHRFJTXUHYAD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C3H2F3NO3S.Bi/c3*4-2(1-7)3(5,6)11(8,9)10;/h3*2H,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate)?
bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate) has a molecular weight of 773.30 g/mol, XLogP of -0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth tris(2-cyano-1,1,2-trifluoroethanesulfonate) is sourced from PubChem (CID 173339741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).