3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 230827
• Molecular Formular: C14H12BrNO4S
• Molecular Mass: 370.21838
• Monoisotopic Mass: 368.96704087
• SMILES: S(=O)(=O)(Nc1c(ccc(c1)C)Br)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1cccc(c1)C(=O)O)Br
• InChI: InChI=1S/C14H12BrNO4S/c1-9-5-6-12(15)13(7-9)16-21(19,20)11-4-2-3-10(8-11)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: GTEHAGYIXPTFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(2-Bromo-5-methyl-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03950766
• PubChem SID: 164286737
• PubChem CID: 2396429

CALCULATED PROPERTIES

• Acid pKa: 3.7436576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6439352
• LogD (pH = 7.4): 0.10451136
• Log P: 3.400668
• Molar Refractivity: 82.8104 cm^3
• Polarizability: 32.198082 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.662

Product Information

• Purity: 95%