1-(4-bromophenyl)-2,2,2-trifluoroethyl trifluoromethanesulfonate

• ChemBase ID: 796595
• Molecular Formular: C9H5BrF6O3S
• Molecular Mass: 387.0936192
• Monoisotopic Mass: 385.90469634
• SMILES: C(S(=O)(=O)OC(C(F)(F)F)c1ccc(cc1)Br)(F)(F)F
• Canonical SMILES: FC(C(c1ccc(cc1)Br)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H5BrF6O3S/c10-6-3-1-5(2-4-6)7(8(11,12)13)19-20(17,18)9(14,15)16/h1-4,7H
• InChIKey: MBXWQSSLQSIJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2,2,2-trifluoroethyl trifluoromethanesulfonate
• IUPAC Traditional name: 1-(4-bromophenyl)-2,2,2-trifluoroethyl trifluoromethanesulfonate
• Synonyms: 1-(4-BroMophenyl)-2,2,2-trifluoroethyl trifluoroMethanesulfonate

Database IDs

• CAS Number: 84877-48-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0340867
• LogD (pH = 7.4): 5.0340867
• Log P: 5.0340867
• Molar Refractivity: 58.8199 cm^3
• Polarizability: 23.417467 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%