1-bromo-3-(ethenesulfonyl)benzene

• ChemBase ID: 235188
• Molecular Formular: C8H7BrO2S
• Molecular Mass: 247.10898
• Monoisotopic Mass: 245.93501246
• SMILES: S(=O)(=O)(c1cc(Br)ccc1)C=C
• Canonical SMILES: C=CS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C8H7BrO2S/c1-2-12(10,11)8-5-3-4-7(9)6-8/h2-6H,1H2
• InChIKey: OLIANFUVVGMTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(ethenesulfonyl)benzene
• IUPAC Traditional name: 1-bromo-3-(ethenesulfonyl)benzene
• Synonyms: 1-bromo-3-(ethenesulfonyl)benzene

Database IDs

• MDL Number: MFCD00712174
• PubChem SID: 164291098
• PubChem CID: 855002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3146548
• LogD (pH = 7.4): 2.3146548
• Log P: 2.3146548
• Molar Refractivity: 51.221 cm^3
• Polarizability: 20.763876 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%