3-(3-chlorobenzenesulfonamido)benzoic acid

• ChemBase ID: 297219
• Molecular Formular: C13H10ClNO4S
• Molecular Mass: 311.7408
• Monoisotopic Mass: 311.00190649
• SMILES: c1cc(cc(c1)NS(=O)(=O)c1cccc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10ClNO4S/c14-10-4-2-6-12(8-10)20(18,19)15-11-5-1-3-9(7-11)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: APBOVLPLJFJSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3-(3-chlorobenzenesulfonamido)benzoic acid
• Synonyms: 3-(3-Chlorophenylsulfonamido)benzoic acid

Database IDs

• CAS Number: 749884-42-2
• MDL Number: MFCD06409487
• PubChem SID: 180682750
• PubChem CID: 8190984

CALCULATED PROPERTIES

• Acid pKa: 3.9658241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1781728
• LogD (pH = 7.4): -0.5935952
• Log P: 2.7225387
• Molar Refractivity: 74.9512 cm^3
• Polarizability: 29.475952 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%