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

• ChemBase ID: 228706
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(Nc1ccc(cc1)OCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H15NO5S/c1-2-21-13-7-5-12(6-8-13)16-22(19,20)14-9-3-11(4-10-14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)
• InChIKey: WVFUNYMSRKMAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18813-87-1
• MDL Number: MFCD03480189
• PubChem SID: 164284616
• PubChem CID: 2357149

CALCULATED PROPERTIES

• Acid pKa: 3.5287404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.35311186
• LogD (pH = 7.4): -1.095485
• Log P: 2.3176308
• Molar Refractivity: 81.3582 cm^3
• Polarizability: 31.924278 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%