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

• ChemBase ID: 228653
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(N(c1cc(Cl)ccc1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Clc1cccc(c1)N(S(=O)(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H12ClNO4S/c1-16(12-6-3-5-11(15)9-12)21(19,20)13-7-2-4-10(8-13)14(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: YXSFTRWOVSFWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152722
• PubChem SID: 164284563
• PubChem CID: 2345455

CALCULATED PROPERTIES

• Acid pKa: 3.7428255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1887848
• LogD (pH = 7.4): -0.34149462
• Log P: 2.9462147
• Molar Refractivity: 79.8479 cm^3
• Polarizability: 31.298962 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 3.598

Product Information

• Purity: 95%