methyl 4-(4-methylbenzenesulfonamido)benzoate

• ChemBase ID: 232372
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)OC)cc1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H15NO4S/c1-11-3-9-14(10-4-11)21(18,19)16-13-7-5-12(6-8-13)15(17)20-2/h3-10,16H,1-2H3
• InChIKey: MMJJVODPBHNFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-methylbenzenesulfonamido)benzoate
• IUPAC Traditional name: methyl 4-(4-methylbenzenesulfonamido)benzoate
• Synonyms: 4-(Toluene-4-sulfonylamino)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD00586160
• PubChem SID: 164288282
• PubChem CID: 792726

CALCULATED PROPERTIES

• Acid pKa: 7.7049265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9754174
• LogD (pH = 7.4): 2.826887
• Log P: 2.9778094
• Molar Refractivity: 79.9567 cm^3
• Polarizability: 31.388645 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 3.405

Product Information

• Purity: 95%