4-(N-methyl4-methylbenzenesulfonamido)benzoic acid

• ChemBase ID: 239142
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)O)cc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C15H15NO4S/c1-11-3-9-14(10-4-11)21(19,20)16(2)13-7-5-12(6-8-13)15(17)18/h3-10H,1-2H3,(H,17,18)
• InChIKey: WPQPCXKPUOSINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(N-methyl4-methylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(N-methyl4-methylbenzenesulfonamido)benzoic acid
• Synonyms: 4-{methyl[(4-methylphenyl)sulfonyl]amino}benzoic acid

Database IDs

• CAS Number: 16879-68-8
• MDL Number: MFCD01427489
• PubChem SID: 164295052
• PubChem CID: 258011

CALCULATED PROPERTIES

• Acid pKa: 4.4767303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7943455
• LogD (pH = 7.4): 0.027889378
• Log P: 2.8555915
• Molar Refractivity: 80.0843 cm^3
• Polarizability: 31.140375 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%