1,3-dibromo-2-methyl-5-trifluoromethanesulfonylbenzene

• ChemBase ID: 290962
• Molecular Formular: C8H5Br2F3O2S
• Molecular Mass: 381.9923096
• Monoisotopic Mass: 379.83290906
• SMILES: O=S(=O)(c1cc(Br)c(C)c(Br)c1)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)c1cc(Br)c(c(c1)Br)C)(F)F
• InChI: InChI=1S/C8H5Br2F3O2S/c1-4-6(9)2-5(3-7(4)10)16(14,15)8(11,12)13/h2-3H,1H3
• InChIKey: QDGQQIQWVGDVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-2-methyl-5-trifluoromethanesulfonylbenzene
• IUPAC Traditional name: 1,3-dibromo-2-methyl-5-trifluoromethanesulfonylbenzene
• Synonyms: 1,3-Dibromo-2-methyl-5-((trifluoromethyl)sulfonyl)benzene

Database IDs

• CAS Number: 1150271-31-0
• PubChem SID: 180676493
• PubChem CID: 46739460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.972892
• LogD (pH = 7.4): 4.972892
• Log P: 4.972892
• Molar Refractivity: 60.1784 cm^3
• Polarizability: 23.951954 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%