3-[4-(4-chlorophenyl)benzenesulfonamido]benzoic acid

• ChemBase ID: 297290
• Molecular Formular: C19H14ClNO4S
• Molecular Mass: 387.83676
• Monoisotopic Mass: 387.03320661
• SMILES: c1cc(cc(c1)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H14ClNO4S/c20-16-8-4-13(5-9-16)14-6-10-18(11-7-14)26(24,25)21-17-3-1-2-15(12-17)19(22)23/h1-12,21H,(H,22,23)
• InChIKey: GIWHXPBIKFOIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorophenyl)benzenesulfonamido]benzoic acid
• IUPAC Traditional name: 3-[4-(4-chlorophenyl)benzenesulfonamido]benzoic acid
• Synonyms: 3-[4-(4-Chlorophenyl)phenylsulfonamido]benzoic acid

Database IDs

• CAS Number: 885269-88-5
• MDL Number: MFCD06409493
• PubChem SID: 180682821
• PubChem CID: 44669192

CALCULATED PROPERTIES

• Acid pKa: 3.9658523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8259864
• LogD (pH = 7.4): 1.0857834
• Log P: 4.369764
• Molar Refractivity: 100.0874 cm^3
• Polarizability: 40.318565 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°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%