4-[(2-phenoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 242835
• Molecular Formular: C19H15NO5S
• Molecular Mass: 369.3911
• Monoisotopic Mass: 369.06709359
• SMILES: S(=O)(=O)(Nc1c(Oc2ccccc2)cccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C19H15NO5S/c21-19(22)14-10-12-16(13-11-14)26(23,24)20-17-8-4-5-9-18(17)25-15-6-2-1-3-7-15/h1-13,20H,(H,21,22)
• InChIKey: ZYLDZDWRGKYTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-phenoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2-phenoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 4-[(2-phenoxyphenyl)sulfamoyl]benzoic acid

Database IDs

• MDL Number: MFCD10170734
• PubChem SID: 164298745
• PubChem CID: 8194132

CALCULATED PROPERTIES

• Acid pKa: 3.527969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.646802
• LogD (pH = 7.4): -0.08866266
• Log P: 3.618781
• Molar Refractivity: 96.3872 cm^3
• Polarizability: 37.857586 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 4.889

Product Information

• Purity: 95%