3-{[(4-chlorophenyl)methyl]sulfamoyl}-4-methoxybenzoic acid

• ChemBase ID: 230828
• Molecular Formular: C15H14ClNO5S
• Molecular Mass: 355.79336
• Monoisotopic Mass: 355.02812123
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C15H14ClNO5S/c1-22-13-7-4-11(15(18)19)8-14(13)23(20,21)17-9-10-2-5-12(16)6-3-10/h2-8,17H,9H2,1H3,(H,18,19)
• InChIKey: DEIJFDZNLYJJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl]sulfamoyl}-4-methoxybenzoic acid
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl]sulfamoyl}-4-methoxybenzoic acid
• Synonyms: 3-(4-Chloro-benzylsulfamoyl)-4-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03950768
• PubChem SID: 164286738
• PubChem CID: 2396435

CALCULATED PROPERTIES

• Acid pKa: 4.0576296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1771216
• LogD (pH = 7.4): -0.4957832
• Log P: 2.631382
• Molar Refractivity: 86.2494 cm^3
• Polarizability: 33.85426 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%