3-[(4-ethoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228580
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(Nc1ccc(cc1)OCC)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H15NO5S/c1-2-21-13-8-6-12(7-9-13)16-22(19,20)14-5-3-4-11(10-14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)
• InChIKey: AMUDGRXNCHTVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(4-ethoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(4-Ethoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD01417116
• PubChem SID: 164284490
• PubChem CID: 2329106

CALCULATED PROPERTIES

• Acid pKa: 3.743652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56006056
• LogD (pH = 7.4): -1.0406674
• Log P: 2.3176308
• Molar Refractivity: 81.3582 cm^3
• Polarizability: 31.923664 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.281

Product Information

• Purity: 95%