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

• ChemBase ID: 228678
• Molecular Formular: C13H10ClNO4S
• Molecular Mass: 311.7408
• Monoisotopic Mass: 311.00190649
• SMILES: S(=O)(=O)(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10ClNO4S/c14-10-3-5-11(6-4-10)15-20(18,19)12-7-1-9(2-8-12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: XCJFUMVQXOEQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478359
• PubChem SID: 164284588
• PubChem CID: 3326994

CALCULATED PROPERTIES

• Acid pKa: 3.5287209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75762963
• LogD (pH = 7.4): -0.71967334
• Log P: 2.7225387
• Molar Refractivity: 74.9512 cm^3
• Polarizability: 29.464771 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%