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

• ChemBase ID: 228710
• Molecular Formular: C15H14ClNO5S
• Molecular Mass: 355.79336
• Monoisotopic Mass: 355.02812123
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C15H14ClNO5S/c1-2-22-12-6-4-11(5-7-12)17-23(20,21)14-9-10(15(18)19)3-8-13(14)16/h3-9,17H,2H2,1H3,(H,18,19)
• InChIKey: CEXKOJCWOWNCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478383
• PubChem SID: 164284620
• PubChem CID: 4991549

CALCULATED PROPERTIES

• Acid pKa: 3.792426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2070677
• LogD (pH = 7.4): -0.6129985
• Log P: 2.9216754
• Molar Refractivity: 86.163 cm^3
• Polarizability: 33.88373 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 3.783

Product Information

• Purity: 95%