1-bromo-3-(ethanesulfonyl)benzene

• ChemBase ID: 64063
• Molecular Formular: C8H9BrO2S
• Molecular Mass: 249.12486
• Monoisotopic Mass: 247.95066253
• SMILES: c1(cc(ccc1)Br)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C8H9BrO2S/c1-2-12(10,11)8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
• InChIKey: GMUBLMSOVHRKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(ethanesulfonyl)benzene
• IUPAC Traditional name: 1-bromo-3-(ethanesulfonyl)benzene
• Synonyms: 1-Bromo-3-(ethylsulfonyl)benzene; 1-Bromo-3-ethylsulfonylbenzene

Database IDs

• CAS Number: 153435-82-6
• MDL Number: MFCD19982772
• PubChem SID: 162029802
• PubChem CID: 57477908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.091304
• LogD (pH = 7.4): 2.091304
• Log P: 2.091304
• Molar Refractivity: 52.35 cm^3
• Polarizability: 21.016994 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%