3-[methyl(4-methylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228623
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(N(c1ccc(cc1)C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1ccc(cc1)N(S(=O)(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C15H15NO4S/c1-11-6-8-13(9-7-11)16(2)21(19,20)14-5-3-4-12(10-14)15(17)18/h3-10H,1-2H3,(H,17,18)
• InChIKey: MRWUMIFMAAZEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(4-methylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[methyl(4-methylphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(Methyl-p-tolyl-sulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03147398
• PubChem SID: 164284533
• PubChem CID: 2427383

CALCULATED PROPERTIES

• Acid pKa: 3.7428265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0981624
• LogD (pH = 7.4): -0.4321175
• Log P: 2.8555915
• Molar Refractivity: 80.0843 cm^3
• Polarizability: 31.140331 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 164°C
• Hydrophobicity(logP): 3.213

Product Information

• Purity: 95%