3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzoic acid

• ChemBase ID: 228581
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C15H15NO5S/c1-10-3-4-11(15(17)18)9-14(10)22(19,20)16-12-5-7-13(21-2)8-6-12/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: DZAQEXJIYVGGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzoic acid
• Synonyms: 3-(4-Methoxy-phenylsulfamoyl)-4-methyl-benzoic acid

Database IDs

• MDL Number: MFCD02711529
• PubChem SID: 164284491
• PubChem CID: 2329148

CALCULATED PROPERTIES

• Acid pKa: 3.9738562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9388955
• LogD (pH = 7.4): -0.75772476
• Log P: 2.474244
• Molar Refractivity: 81.6508 cm^3
• Polarizability: 31.851574 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.251

Product Information

• Purity: 95%