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

• ChemBase ID: 228589
• Molecular Formular: C15H13Cl2NO5S
• Molecular Mass: 390.23842
• Monoisotopic Mass: 388.98914888
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C15H13Cl2NO5S/c1-2-23-10-5-3-9(4-6-10)18-24(21,22)14-7-11(15(19)20)12(16)8-13(14)17/h3-8,18H,2H2,1H3,(H,19,20)
• InChIKey: UBECYVCXPYMEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725159
• PubChem SID: 164284499
• PubChem CID: 2368808

CALCULATED PROPERTIES

• Acid pKa: 2.7982833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8781471
• LogD (pH = 7.4): -0.24213158
• Log P: 3.5257201
• Molar Refractivity: 90.9678 cm^3
• Polarizability: 35.855762 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.927

Product Information

• Purity: 95%