2-(4-bromophenyl)ethene-1-sulfonyl chloride

• ChemBase ID: 269274
• Molecular Formular: C8H6BrClO2S
• Molecular Mass: 281.55404
• Monoisotopic Mass: 279.89604011
• SMILES: S(=O)(=O)(/C=C/c1ccc(Br)cc1)Cl
• Canonical SMILES: Brc1ccc(cc1)/C=C/S(=O)(=O)Cl
• InChI: InChI=1S/C8H6BrClO2S/c9-8-3-1-7(2-4-8)5-6-13(10,11)12/h1-6H
• InChIKey: QAAQAKSRVIIUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)ethene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-bromophenyl)ethenesulfonyl chloride
• Synonyms: 2-(4-bromophenyl)ethene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12192926
• PubChem SID: 164325184
• PubChem CID: 23084300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9092622
• LogD (pH = 7.4): 2.9092622
• Log P: 2.9092622
• Molar Refractivity: 57.6515 cm^3
• Polarizability: 22.84862 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%