2-(ethoxycarbonyl)-4,6-diphenyl-1$l^{4}-pyran-1-ylium trifluoromethanesulfonate

• ChemBase ID: 6850
• Molecular Formular: C21H17F3O6S
• Molecular Mass: 454.4162896
• Monoisotopic Mass: 454.06979392
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].[o+]1c(C(=O)OCC)cc(cc1c1ccccc1)c1ccccc1
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.CCOC(=O)c1cc(cc([o+]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H17O3.CHF3O3S/c1-2-22-20(21)19-14-17(15-9-5-3-6-10-15)13-18(23-19)16-11-7-4-8-12-16;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/q+1;/p-1
• InChIKey: PPKMWORCAQVUCI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)-4,6-diphenyl-1$l^{4}-pyran-1-ylium trifluoromethanesulfonate
• IUPAC Traditional name: 2-(ethoxycarbonyl)-4,6-diphenyl-1$l^{4}-pyran-1-ylium triflate
• Synonyms: Ethyl 4,6-diphenylpyrylium-2-carboxylate trifluoromethanesulfonate; Ethyl 4,6-diphenylpyrylium-2-carboxylate trifluoromethanesulphonate, tech

Database IDs

• CAS Number: 78904-85-5
• MDL Number: MFCD00051895
• PubChem SID: 160970157
• PubChem CID: 2737177

CALCULATED PROPERTIES

• Acid pKa: 18.552805
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5156
• LogD (pH = 7.4): 5.5156
• Log P: 5.5156
• Molar Refractivity: 97.9622 cm^3
• Polarizability: 37.128975 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: Corrosive
• TSCA Listed: false

Product Information

• Purity: tech