4-(benzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 59550
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(NCc1ccc(C(=O)O)cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H13NO4S/c16-14(17)12-8-6-11(7-9-12)10-15-20(18,19)13-4-2-1-3-5-13/h1-9,15H,10H2,(H,16,17)
• InChIKey: CHOGMPPUSGFJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(benzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-{[(Phenylsulfonyl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD01250125
• PubChem SID: 162064313
• PubChem CID: 4251574

CALCULATED PROPERTIES

• Acid pKa: 4.065122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7379328
• LogD (pH = 7.4): -0.93617773
• Log P: 2.1850088
• Molar Refractivity: 74.9814 cm^3
• Polarizability: 29.385256 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false