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

• ChemBase ID: 228503
• Molecular Formular: C14H11Cl2NO5S
• Molecular Mass: 376.21184
• Monoisotopic Mass: 374.97349882
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C14H11Cl2NO5S/c1-22-12-5-3-2-4-11(12)17-23(20,21)13-6-8(14(18)19)9(15)7-10(13)16/h2-7,17H,1H3,(H,18,19)
• InChIKey: RSDVFDFGJSGSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176429
• PubChem SID: 164284413
• PubChem CID: 1322543

CALCULATED PROPERTIES

• Acid pKa: 2.798158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49318114
• LogD (pH = 7.4): -0.9810748
• Log P: 3.1689122
• Molar Refractivity: 86.2192 cm^3
• Polarizability: 34.038113 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.398

Product Information

• Purity: 95%