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

• ChemBase ID: 228417
• Molecular Formular: C13H10ClNO4S
• Molecular Mass: 311.7408
• Monoisotopic Mass: 311.00190649
• SMILES: S(=O)(=O)(Nc1cc(Cl)ccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: Clc1cccc(c1)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10ClNO4S/c14-10-4-2-5-11(8-10)15-20(18,19)12-6-1-3-9(7-12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: MQSIMYDXHDUFTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00997959
• PubChem SID: 164284327
• PubChem CID: 974987

CALCULATED PROPERTIES

• Acid pKa: 3.7436192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96389806
• LogD (pH = 7.4): -0.6989506
• Log P: 2.7225387
• Molar Refractivity: 74.9512 cm^3
• Polarizability: 29.472834 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%