(4-methylphenyl)(phenyl)[(1E)-3,3,3-trifluoroprop-1-en-1-yl]sulfanium trifluoromethanesulfonate

• ChemBase ID: 65144
• Molecular Formular: C17H14F6O3S2
• Molecular Mass: 444.4116792
• Monoisotopic Mass: 444.02885563
• SMILES: C(=C\C(F)(F)F)/[S+](c1ccc(cc1)C)c1ccccc1.C(S(=O)(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.Cc1ccc(cc1)[S+](c1ccccc1)/C=C/C(F)(F)F
• InChI: InChI=1S/C16H14F3S.CHF3O3S/c1-13-7-9-15(10-8-13)20(12-11-16(17,18)19)14-5-3-2-4-6-14;2-1(3,4)8(5,6)7/h2-12H,1H3;(H,5,6,7)/q+1;/p-1/b12-11+
• InChIKey: SJHJDXWPGOZXHK-CALJPSDSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)(phenyl)[(1E)-3,3,3-trifluoroprop-1-en-1-yl]sulfanium trifluoromethanesulfonate
• IUPAC Traditional name: (4-methylphenyl)(phenyl)[(1E)-3,3,3-trifluoroprop-1-en-1-yl]sulfanium triflate
• Synonyms: 3,3,3-Trifluoropropen-1-yl phenyl tolyl sulfonium triflate

Database IDs

• CAS Number: 1228046-58-9
• MDL Number: MFCD17019256
• PubChem SID: 162030883
• PubChem CID: 46205928

CALCULATED PROPERTIES

• Acid pKa: 14.103919
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9971373
• LogD (pH = 7.4): 3.9971373
• Log P: 3.9971373
• Molar Refractivity: 77.8339 cm^3
• Polarizability: 29.43302 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false