2,4,6-triphenyl-1λ4-pyran-1-ylium trifluoromethanesulfonate

• ChemBase ID: 102004
• Molecular Formular: C24H17F3O4S
• Molecular Mass: 458.4495896
• Monoisotopic Mass: 458.07996468
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].[o+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C23H17O.CHF3O3S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2-1(3,4)8(5,6)7/h1-17H;(H,5,6,7)/q+1;/p-1
• InChIKey: YLZGGQOWTSBLMX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-triphenyl-1λ^4-pyran-1-ylium trifluoromethanesulfonate
• IUPAC Traditional name: 2,4,6-triphenyl-1λ^4-pyran-1-ylium triflate
• Synonyms: 2,4,6-triphenylpyranium trifluoromethanesulfonate

Database IDs

• CAS Number: 70962-62-8
• MDL Number: MFCD00051894
• PubChem SID: 162088124
• PubChem CID: 2778031

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.7099
• LogD (pH = 7.4): 6.7099
• Log P: 6.7099
• Molar Refractivity: 116.9394 cm^3
• Polarizability: 42.19033 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: TECH