4-(cyanomethanesulfonyl)benzoic acid

• ChemBase ID: 262359
• Molecular Formular: C9H7NO4S
• Molecular Mass: 225.22118
• Monoisotopic Mass: 225.00957871
• SMILES: S(=O)(=O)(CC#N)c1ccc(C(=O)O)cc1
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H7NO4S/c10-5-6-15(13,14)8-3-1-7(2-4-8)9(11)12/h1-4H,6H2,(H,11,12)
• InChIKey: IVXJYJZFHMSMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethanesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(cyanomethanesulfonyl)benzoic acid
• Synonyms: 4-[(cyanomethane)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09950317
• PubChem SID: 164318269
• PubChem CID: 24710520

CALCULATED PROPERTIES

• Acid pKa: 3.526141
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5031407
• LogD (pH = 7.4): -2.923281
• Log P: 0.46363708
• Molar Refractivity: 52.1327 cm^3
• Polarizability: 20.448584 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.117

Product Information

• Purity: 95%