5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoic acid

• ChemBase ID: 231402
• Molecular Formular: C14H11BrClNO4S
• Molecular Mass: 404.66344
• Monoisotopic Mass: 402.92806852
• SMILES: S(=O)(=O)(Nc1c(ccc(c1)C)Br)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)Br
• InChI: InChI=1S/C14H11BrClNO4S/c1-8-2-4-11(15)13(6-8)17-22(20,21)9-3-5-12(16)10(7-9)14(18)19/h2-7,17H,1H3,(H,18,19)
• InChIKey: DFUUULIYBHXCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoic acid
• Synonyms: 5-(2-Bromo-5-methyl-phenylsulfamoyl)-2-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03968030
• PubChem SID: 164287312
• PubChem CID: 3820739

CALCULATED PROPERTIES

• Acid pKa: 2.7401814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3122016
• LogD (pH = 7.4): 0.49732047
• Log P: 4.0047126
• Molar Refractivity: 87.6152 cm^3
• Polarizability: 34.190186 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.846

Product Information

• Purity: 95%