2,4-diphenyl-5,6,7,8-tetrahydro-1$l^{4}-chromen-1-ylium trifluoromethanesulfonate

• ChemBase ID: 8792
• Molecular Formular: C22H19F3O4S
• Molecular Mass: 436.4440696
• Monoisotopic Mass: 436.09561475
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].c1(cc([o+]c2c1CCCC2)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1[o+]c2CCCCc2c(c1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C21H19O.CHF3O3S/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20;2-1(3,4)8(5,6)7/h1-6,9-12,15H,7-8,13-14H2;(H,5,6,7)/q+1;/p-1
• InChIKey: LTJCXSMAZCZPIK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diphenyl-5,6,7,8-tetrahydro-1$l^{4}-chromen-1-ylium trifluoromethanesulfonate
• IUPAC Traditional name: 2,4-diphenyl-5,6,7,8-tetrahydro-1$l^{4}-chromen-1-ylium triflate
• Synonyms: 2,4-Diphenyl-5,6,7,8-tetrahydrochromenylium trifluoromethanesulfonate; 2,4-Diphenyl-5,6,7,8-tetrahydrochromenylium trifluoromethanesulphonate, tech

Database IDs

• CAS Number: 81128-01-0
• MDL Number: MFCD00051892
• PubChem SID: 160972099
• PubChem CID: 2737141

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.1039
• LogD (pH = 7.4): 6.1039
• Log P: 6.1039
• Molar Refractivity: 109.4394 cm^3
• Polarizability: 37.477913 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 181-183°C

Safety Information

• Storage Warning: Corrosive; MOISTURE SENSITIVE, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: tech