3-(cyanosulfamoyl)-4,5-difluorobenzoic acid

C8H4F2N2O4S — CID 105114915

IUPAC3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
SMILESN#CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C8H4F2N2O4S/c9-5-1-4(8(13)14)2-6(7(5)10)17(15,16)12-3-11/h1-2,12H,(H,13,14)
InChIKeyYSWFJXVKMXEJHO-UHFFFAOYSA-N
MW262.19 g/mol
LogP0.42
Rot. Bonds3

About 3-(cyanosulfamoyl)-4,5-difluorobenzoic acid

3-(cyanosulfamoyl)-4,5-difluorobenzoic acid (PubChem CID 105114915) has the molecular formula C8H4F2N2O4S and a molecular weight of 262.19 g/mol. Its IUPAC name is 3-(cyanosulfamoyl)-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
PubChem CID105114915
Molecular FormulaC8H4F2N2O4S
Molecular Weight262.19 g/mol
Exact Mass261.99
IUPAC Name3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
SMILESN#CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C8H4F2N2O4S/c9-5-1-4(8(13)14)2-6(7(5)10)17(15,16)12-3-11/h1-2,12H,(H,13,14)
InChIKeyYSWFJXVKMXEJHO-UHFFFAOYSA-N
XLogP0.42
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3-(cyclopentylsulfamoyl)-4,5-difluorobenzoic acid
CID 104654330
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
CID 105115653
3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
CID 106840426
3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid
CID 105115703
3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105112995
3,4-difluoro-5-[(1-methylcyclopentyl)sulfamoyl]benzoic acid
CID 105113952
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105111550
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179

Frequently Asked Questions

What is the IUPAC name of 3-(cyanosulfamoyl)-4,5-difluorobenzoic acid?
The IUPAC name of 3-(cyanosulfamoyl)-4,5-difluorobenzoic acid (CID 105114915) is 3-(cyanosulfamoyl)-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-(cyanosulfamoyl)-4,5-difluorobenzoic acid?
The canonical SMILES for 3-(cyanosulfamoyl)-4,5-difluorobenzoic acid is N#CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3-(cyanosulfamoyl)-4,5-difluorobenzoic acid?
The InChIKey is YSWFJXVKMXEJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2O4S/c9-5-1-4(8(13)14)2-6(7(5)10)17(15,16)12-3-11/h1-2,12H,(H,13,14).
What are the key properties of 3-(cyanosulfamoyl)-4,5-difluorobenzoic acid?
3-(cyanosulfamoyl)-4,5-difluorobenzoic acid has a molecular weight of 262.19 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanosulfamoyl)-4,5-difluorobenzoic acid is sourced from PubChem (CID 105114915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).