3-[(4-bromophenyl)sulfamoyl]-4-methoxybenzoic acid

• ChemBase ID: 230698
• Molecular Formular: C14H12BrNO5S
• Molecular Mass: 386.21778
• Monoisotopic Mass: 384.96195549
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1ccc(Br)cc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C14H12BrNO5S/c1-21-12-7-2-9(14(17)18)8-13(12)22(19,20)16-11-5-3-10(15)4-6-11/h2-8,16H,1H3,(H,17,18)
• InChIKey: MSNNECLBCSCZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01122302
• PubChem SID: 164286608
• PubChem CID: 1079026

CALCULATED PROPERTIES

• Acid pKa: 4.0554614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2636194
• LogD (pH = 7.4): -0.78631425
• Log P: 2.7295754
• Molar Refractivity: 84.2324 cm^3
• Polarizability: 33.015854 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 3.296

Product Information

• Purity: 95%