2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228540
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C15H15NO4S/c1-10-3-6-12(7-4-10)16-21(19,20)13-8-5-11(2)14(9-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: CSXANMDCODNXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Methyl-5-p-tolylsulfamoyl-benzoic acid

Database IDs

• MDL Number: MFCD02707907
• PubChem SID: 164284450
• PubChem CID: 2322431

CALCULATED PROPERTIES

• Acid pKa: 3.6248713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2732052
• LogD (pH = 7.4): -0.2479899
• Log P: 3.1453369
• Molar Refractivity: 80.2288 cm^3
• Polarizability: 31.067749 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.489

Product Information

• Purity: 95%