3-[(cyanomethyl)sulfamoyl]benzoic acid

• ChemBase ID: 252415
• Molecular Formular: C9H8N2O4S
• Molecular Mass: 240.23582
• Monoisotopic Mass: 240.02047775
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCC#N
• Canonical SMILES: N#CCNS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H8N2O4S/c10-4-5-11-16(14,15)8-3-1-2-7(6-8)9(12)13/h1-3,6,11H,5H2,(H,12,13)
• InChIKey: DTNHOUWOAGYIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyanomethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(cyanomethylsulfamoyl)benzoic acid
• Synonyms: 3-{[(cyanomethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD08444308
• PubChem SID: 164308325
• PubChem CID: 16227208

CALCULATED PROPERTIES

• Acid pKa: 3.7449956
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7588725
• LogD (pH = 7.4): -3.2909584
• Log P: -0.0035322658
• Molar Refractivity: 55.4327 cm^3
• Polarizability: 21.61455 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.481

Product Information

• Purity: 95%