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

• ChemBase ID: 228544
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C15H15NO4S/c1-10-3-7-13(8-4-10)16-21(19,20)14-9-12(15(17)18)6-5-11(14)2/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: KIUSUKXNYGTBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01834245
• PubChem SID: 164284454
• PubChem CID: 902642

CALCULATED PROPERTIES

• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.973848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.60983
• LogD (pH = 7.4): -0.097064674
• Log P: 3.1453369
• Molar Refractivity: 80.2288 cm^3
• Polarizability: 31.068169 Å^3

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.789

Product Information

• Purity: 95%