3-[(3-bromo-4-methoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 231401
• Molecular Formular: C14H12BrNO5S
• Molecular Mass: 386.21778
• Monoisotopic Mass: 384.96195549
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)OC)Br)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccc(cc1Br)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H12BrNO5S/c1-21-13-6-5-10(8-12(13)15)16-22(19,20)11-4-2-3-9(7-11)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: MRDCGNWZIAKLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-bromo-4-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(3-bromo-4-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(3-Bromo-4-methoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03968032
• PubChem SID: 164287311
• PubChem CID: 3745726

CALCULATED PROPERTIES

• Acid pKa: 3.7436438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9717528
• LogD (pH = 7.4): -0.644796
• Log P: 2.7295754
• Molar Refractivity: 84.2324 cm^3
• Polarizability: 33.019672 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.468

Product Information

• Purity: 95%