1-(1-bromoethenesulfonyl)-4-chlorobenzene

• ChemBase ID: 81276
• Molecular Formular: C8H6BrClO2S
• Molecular Mass: 281.55404
• Monoisotopic Mass: 279.89604011
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)C(=C)Br
• Canonical SMILES: BrC(=C)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H6BrClO2S/c1-6(9)13(11,12)8-4-2-7(10)3-5-8/h2-5H,1H2
• InChIKey: HFSNHZMFWNDHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-bromoethenesulfonyl)-4-chlorobenzene
• IUPAC Traditional name: 1-(1-bromoethenesulfonyl)-4-chlorobenzene
• Synonyms: 1-Bromovinyl 4-chlorophenyl sulphone

Database IDs

• MDL Number: MFCD01566243
• PubChem SID: 162068395
• PubChem CID: 573965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7292407
• LogD (pH = 7.4): 3.7292407
• Log P: 3.7292407
• Molar Refractivity: 54.6151 cm^3
• Polarizability: 22.680435 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful