4-[4-(4-chlorophenyl)benzenesulfonamidomethyl]benzoic acid

• ChemBase ID: 297247
• Molecular Formular: C20H16ClNO4S
• Molecular Mass: 401.86334
• Monoisotopic Mass: 401.04885668
• SMILES: c1cc(ccc1CNS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H16ClNO4S/c21-18-9-5-15(6-10-18)16-7-11-19(12-8-16)27(25,26)22-13-14-1-3-17(4-2-14)20(23)24/h1-12,22H,13H2,(H,23,24)
• InChIKey: GUQRJHKGQSZKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-chlorophenyl)benzenesulfonamidomethyl]benzoic acid
• IUPAC Traditional name: 4-[4-(4-chlorophenyl)benzenesulfonamidomethyl]benzoic acid
• Synonyms: 4-(4'-Chloro-4-biphenylylsulfonylaminomethyl)benzoic acid

Database IDs

• CAS Number: 885269-34-1
• MDL Number: MFCD06409448
• PubChem SID: 180682778
• PubChem CID: 44669161

CALCULATED PROPERTIES

• Acid pKa: 4.0651226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9892087
• LogD (pH = 7.4): 1.3155569
• Log P: 4.436279
• Molar Refractivity: 104.9224 cm^3
• Polarizability: 42.160896 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-197°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%