4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228469
• Molecular Formular: C13H9Cl2NO4S
• Molecular Mass: 346.18586
• Monoisotopic Mass: 344.96293413
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C13H9Cl2NO4S/c14-9-2-4-10(5-3-9)16-21(19,20)12-7-8(13(17)18)1-6-11(12)15/h1-7,16H,(H,17,18)
• InChIKey: OHSURHKNUAUYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-(4-chloro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD01122312
• PubChem SID: 164284379
• PubChem CID: 793727

CALCULATED PROPERTIES

• Acid pKa: 3.7923422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6092714
• LogD (pH = 7.4): -0.28552946
• Log P: 3.3265834
• Molar Refractivity: 79.756 cm^3
• Polarizability: 31.439363 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 4.057

Product Information

• Purity: 95%