3-[methyl(phenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228620
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(N(c1ccccc1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N(c1ccccc1)C
• InChI: InChI=1S/C14H13NO4S/c1-15(12-7-3-2-4-8-12)20(18,19)13-9-5-6-11(10-13)14(16)17/h2-10H,1H3,(H,16,17)
• InChIKey: IGPBIKWXWPLGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02711507
• PubChem SID: 164284530
• PubChem CID: 975146

CALCULATED PROPERTIES

• Acid pKa: 3.7428265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.584741
• LogD (pH = 7.4): -0.9455389
• Log P: 2.34217
• Molar Refractivity: 75.0431 cm^3
• Polarizability: 29.381708 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.714

Product Information

• Purity: 95%