5-bromo-2-chlorobenzene-1-sulfonyl chloride

• ChemBase ID: 269339
• Molecular Formular: C6H3BrCl2O2S
• Molecular Mass: 289.96182
• Monoisotopic Mass: 287.8414177
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H3BrCl2O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H
• InChIKey: QWVGJTXXYAIKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2-chlorobenzenesulfonyl chloride
• Synonyms: 5-bromo-2-chlorobenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 81226-68-8
• MDL Number: MFCD12026193
• PubChem SID: 164325249
• PubChem CID: 50988834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2923462
• LogD (pH = 7.4): 3.2923462
• Log P: 3.2923462
• Molar Refractivity: 52.6798 cm^3
• Polarizability: 21.436213 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%; 95+%