4-bromo-3-[methyl(phenyl)sulfamoyl]benzoic acid

• ChemBase ID: 261106
• Molecular Formular: C14H12BrNO4S
• Molecular Mass: 370.21838
• Monoisotopic Mass: 368.96704087
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Br)N(c1ccccc1)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N(c1ccccc1)C)Br
• InChI: InChI=1S/C14H12BrNO4S/c1-16(11-5-3-2-4-6-11)21(19,20)13-9-10(14(17)18)7-8-12(13)15/h2-9H,1H3,(H,17,18)
• InChIKey: MDJTWFKHYMOLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-[methyl(phenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-bromo-3-[methyl(phenyl)sulfamoyl]benzoic acid
• Synonyms: 4-bromo-3-[methyl(phenyl)sulfamoyl]benzoic acid

Database IDs

• MDL Number: MFCD09398341
• PubChem SID: 164317016
• PubChem CID: 17480353

CALCULATED PROPERTIES

• Acid pKa: 3.710336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3221017
• LogD (pH = 7.4): -0.19035695
• Log P: 3.1109228
• Molar Refractivity: 82.6659 cm^3
• Polarizability: 32.26829 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%