4-methoxy-3-[(4-phenoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228747
• Molecular Formular: C20H17NO6S
• Molecular Mass: 399.41708
• Monoisotopic Mass: 399.07765827
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H17NO6S/c1-26-18-12-7-14(20(22)23)13-19(18)28(24,25)21-15-8-10-17(11-9-15)27-16-5-3-2-4-6-16/h2-13,21H,1H3,(H,22,23)
• InChIKey: JSNXAJFYWNGJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(4-phenoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[(4-phenoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Methoxy-3-(4-phenoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03655064
• PubChem SID: 164284657
• PubChem CID: 2383120

CALCULATED PROPERTIES

• Acid pKa: 4.0556164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9978677
• LogD (pH = 7.4): 0.0059162322
• Log P: 3.4611099
• Molar Refractivity: 102.8504 cm^3
• Polarizability: 40.39408 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.505

Product Information

• Purity: 95%