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

• ChemBase ID: 228592
• Molecular Formular: C15H13Cl2NO4S
• Molecular Mass: 374.23902
• Monoisotopic Mass: 372.99423426
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)N(c1ccccc1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl)c1ccccc1
• InChI: InChI=1S/C15H13Cl2NO4S/c1-2-18(10-6-4-3-5-7-10)23(21,22)14-8-11(15(19)20)12(16)9-13(14)17/h3-9H,2H2,1H3,(H,19,20)
• InChIKey: CORSFTBSWCQVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725160
• PubChem SID: 164284502
• PubChem CID: 2368812

CALCULATED PROPERTIES

• Acid pKa: 2.797522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2640259
• LogD (pH = 7.4): 0.41282886
• Log P: 3.9070673
• Molar Refractivity: 89.4013 cm^3
• Polarizability: 35.124443 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 3.815

Product Information

• Purity: 95%