1-(trifluoromethanesulfonylmethyl)-2-(trifluoromethoxy)benzene

• ChemBase ID: 98177
• Molecular Formular: C9H6F6O3S
• Molecular Mass: 308.1975592
• Monoisotopic Mass: 307.99418437
• SMILES: S(=O)(=O)(C(F)(F)F)Cc1c(cccc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H6F6O3S/c10-8(11,12)18-7-4-2-1-3-6(7)5-19(16,17)9(13,14)15/h1-4H,5H2
• InChIKey: HIAONSTWHRDSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethanesulfonylmethyl)-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(trifluoromethanesulfonylmethyl)-2-(trifluoromethoxy)benzene
• Synonyms: 1-(Trifluoromethoxy)-2-{[(trifluoromethyl)sulphonyl]methyl}benzene; alpha,alpha,alpha-Trifluoro-2-{[(trifluoromethyl)sulphonyl]methyl}anisole; 2-(Trifluoromethoxy)benzyl trifluoromethyl sulphone

Database IDs

• PubChem SID: 162105078
• PubChem CID: 56776504

CALCULATED PROPERTIES

• Acid pKa: 17.758724
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.115213
• LogD (pH = 7.4): 4.115213
• Log P: 4.115213
• Molar Refractivity: 47.9629 cm^3
• Polarizability: 20.14626 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant