3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid

• ChemBase ID: 228714
• Molecular Formular: C14H11BrClNO5S
• Molecular Mass: 420.66284
• Monoisotopic Mass: 418.92298314
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1cc(ccc1OC)Br
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)c1cc(ccc1Cl)C(=O)O)Br
• InChI: InChI=1S/C14H11BrClNO5S/c1-22-12-5-3-9(15)7-11(12)17-23(20,21)13-6-8(14(18)19)2-4-10(13)16/h2-7,17H,1H3,(H,18,19)
• InChIKey: MGDQEQXWCWEDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
• IUPAC Traditional name: 3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
• Synonyms: 3-(5-Bromo-2-methoxy-phenylsulfamoyl)-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03651683
• PubChem SID: 164284624
• PubChem CID: 2363800

CALCULATED PROPERTIES

• Acid pKa: 3.791351
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5854505
• LogD (pH = 7.4): -0.5943108
• Log P: 3.33362
• Molar Refractivity: 89.0372 cm^3
• Polarizability: 35.019474 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.173

Product Information

• Purity: 95%