5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoic acid

• ChemBase ID: 228628
• Molecular Formular: C13H9BrClNO4S
• Molecular Mass: 390.63686
• Monoisotopic Mass: 388.91241845
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C13H9BrClNO4S/c14-8-1-3-9(4-2-8)16-21(19,20)10-5-6-12(15)11(7-10)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: WFJZFEXHLJNUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00634979
• PubChem SID: 164284538
• PubChem CID: 1119030

CALCULATED PROPERTIES

• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.7401972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79728746
• LogD (pH = 7.4): -0.120279856
• Log P: 3.4912913
• Molar Refractivity: 82.574 cm^3
• Polarizability: 32.447674 Å^3

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 3.907

Product Information

• Purity: 95%