4-(3-chlorobenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 297260
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: c1cc(cc(c1)Cl)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12ClNO4S/c15-12-2-1-3-13(8-12)21(19,20)16-9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18)
• InChIKey: CTNSYQWHQNQSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorobenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(3-chlorobenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-(3-Chlorophenylsulfonylaminomethyl)benzoic acid

Database IDs

• CAS Number: 690645-98-8
• MDL Number: MFCD04154033
• PubChem SID: 180682791
• PubChem CID: 852336

CALCULATED PROPERTIES

• Acid pKa: 4.0651207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3419439
• LogD (pH = 7.4): -0.3347939
• Log P: 2.7890534
• Molar Refractivity: 79.7862 cm^3
• Polarizability: 31.305855 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219°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%