2-bromo-4-methanesulfonyl-1-methylbenzene

• ChemBase ID: 290547
• Molecular Formular: C8H9BrO2S
• Molecular Mass: 249.12486
• Monoisotopic Mass: 247.95066253
• SMILES: O=S(=O)(c1ccc(C)c(Br)c1)C
• Canonical SMILES: Cc1ccc(cc1Br)S(=O)(=O)C
• InChI: InChI=1S/C8H9BrO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,1-2H3
• InChIKey: AIRSBUZFXFIKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methanesulfonyl-1-methylbenzene
• IUPAC Traditional name: 2-bromo-4-methanesulfonyl-1-methylbenzene
• Synonyms: 2-Bromo-1-methyl-4-(methylsulfonyl)benzene

Database IDs

• CAS Number: 702672-96-6
• PubChem SID: 180676078
• PubChem CID: 53216987

CALCULATED PROPERTIES

• Acid pKa: 19.705652
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0957284
• LogD (pH = 7.4): 2.0957284
• Log P: 2.0957284
• Molar Refractivity: 52.7256 cm^3
• Polarizability: 20.948692 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%