8-(trifluoromethyl)-8-selenatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium trifluoromethanesulfonate

• ChemBase ID: 97476
• Molecular Formular: C14H8F6O3SSe
• Molecular Mass: 449.2269392
• Monoisotopic Mass: 449.92635544
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].[Se+]1(c2c(cccc2)c2c1cccc2)C(F)(F)F
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.FC([Se+]1c2ccccc2c2c1cccc2)(F)F
• InChI: InChI=1S/C13H8F3Se.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
• InChIKey: JBCKNNSFQMKYGM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)-8-selenatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium trifluoromethanesulfonate
• IUPAC Traditional name: 8-(trifluoromethyl)-8-selenatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium triflate
• Synonyms: Se-(Trifluoromethyl)dibenzoselenophenium trifluoromethanesulphonate

Database IDs

• CAS Number: 129922-33-4
• MDL Number: MFCD00236134
• PubChem SID: 162084083
• PubChem CID: 2777495

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6553
• LogD (pH = 7.4): 4.6553
• Log P: 4.6553
• Molar Refractivity: 68.9174 cm^3
• Polarizability: 21.758074 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C

Safety Information

• Storage Warning: Irritant