4-[(2-methylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228713
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(Nc1c(C)cccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1ccccc1NS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H13NO4S/c1-10-4-2-3-5-13(10)15-20(18,19)12-8-6-11(7-9-12)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: VPMPYAXGUXACTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2-methylphenyl)sulfamoyl]benzoic acid
• Synonyms: 4-o-Tolylsulfamoyl-benzoic acid

Database IDs

• MDL Number: MFCD03480286
• PubChem SID: 164284623
• PubChem CID: 2357280

CALCULATED PROPERTIES

• Acid pKa: 3.528676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6670961
• LogD (pH = 7.4): -0.8003019
• Log P: 2.6319153
• Molar Refractivity: 75.1876 cm^3
• Polarizability: 29.308872 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 2.73

Product Information

• Purity: 95%