2-bromo-1-methyl-4-trifluoromethanesulfonylbenzene

• ChemBase ID: 290543
• Molecular Formular: C8H6BrF3O2S
• Molecular Mass: 303.0962496
• Monoisotopic Mass: 301.92239709
• SMILES: O=S(=O)(c1ccc(C)c(Br)c1)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1Br)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O2S/c1-5-2-3-6(4-7(5)9)15(13,14)8(10,11)12/h2-4H,1H3
• InChIKey: PDRSFVRQMMJWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methyl-4-trifluoromethanesulfonylbenzene
• IUPAC Traditional name: 2-bromo-1-methyl-4-trifluoromethanesulfonylbenzene
• Synonyms: 2-Bromo-1-methyl-4-((trifluoromethyl)sulfonyl)benzene

Database IDs

• CAS Number: 1133116-35-4
• PubChem SID: 180676074
• PubChem CID: 46739387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.204139
• LogD (pH = 7.4): 4.204139
• Log P: 4.204139
• Molar Refractivity: 52.5556 cm^3
• Polarizability: 20.726303 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%