2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 230741
• Molecular Formular: C15H14ClNO5S
• Molecular Mass: 355.79336
• Monoisotopic Mass: 355.02812123
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C15H14ClNO5S/c1-2-22-11-5-3-10(4-6-11)17-23(20,21)12-7-8-14(16)13(9-12)15(18)19/h3-9,17H,2H2,1H3,(H,18,19)
• InChIKey: CODBPADEEKTOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Chloro-5-(4-ethoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03085499
• PubChem SID: 164286651
• PubChem CID: 1304572

CALCULATED PROPERTIES

• Acid pKa: 2.7401989
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22831777
• LogD (pH = 7.4): -0.6494061
• Log P: 2.9216754
• Molar Refractivity: 86.163 cm^3
• Polarizability: 33.87637 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.483

Product Information

• Purity: 95%