1-(2-bromoethyl)-3-methanesulfonylbenzene

• ChemBase ID: 814430
• Molecular Formular: C9H11BrO2S
• Molecular Mass: 263.15144
• Monoisotopic Mass: 261.96631259
• SMILES: c1(cc(ccc1)S(=O)(=O)C)CCBr
• Canonical SMILES: BrCCc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C9H11BrO2S/c1-13(11,12)9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6H2,1H3
• InChIKey: UPHAIQFKWADCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-methanesulfonylbenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-3-methanesulfonylbenzene
• Synonyms: 1-(2-bromoethyl)-3-(methylsulfonyl)benzene

Database IDs

• CAS Number: 1196156-93-0

CALCULATED PROPERTIES

• Acid pKa: 19.698406
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8749529
• LogD (pH = 7.4): 1.8749529
• Log P: 1.8749529
• Molar Refractivity: 57.667 cm^3
• Polarizability: 22.665714 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%