5-bromo-2-chlorobenzene-1-sulfonamide

• ChemBase ID: 269600
• Molecular Formular: C6H5BrClNO2S
• Molecular Mass: 270.5314
• Monoisotopic Mass: 268.89128909
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Br)N
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C6H5BrClNO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: PQGORAWLDDZMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-2-chlorobenzenesulfonamide
• Synonyms: 5-bromo-2-chlorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12026259
• PubChem SID: 164325510
• PubChem CID: 50998109

CALCULATED PROPERTIES

• Acid pKa: 8.47629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9516678
• LogD (pH = 7.4): 1.9212238
• Log P: 1.9520739
• Molar Refractivity: 50.6435 cm^3
• Polarizability: 20.601824 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.914

Product Information

• Purity: 95%