5,11-dinitro-8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium trifluoromethanesulfonate

• ChemBase ID: 97304
• Molecular Formular: C14H6F6N2O7S2
• Molecular Mass: 492.3270592
• Monoisotopic Mass: 491.95206186
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].[S+]1(c2c(ccc(c2)[N+](=O)[O-])c2c1cc(cc2)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.[O-][N+](=O)c1ccc2c(c1)[S+](c1c2ccc(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H6F3N2O4S.CHF3O3S/c14-13(15,16)23-11-5-7(17(19)20)1-3-9(11)10-4-2-8(18(21)22)6-12(10)23;2-1(3,4)8(5,6)7/h1-6H;(H,5,6,7)/q+1;/p-1
• InChIKey: RNOLRSQVOBCKGG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,11-dinitro-8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium trifluoromethanesulfonate
• IUPAC Traditional name: 5,11-dinitro-8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium triflate
• Synonyms: S-(Trifluoromethyl)-3,7-dinitrodibenzothiophenium trifluoromethanesulphonate

Database IDs

• CAS Number: 129922-37-8
• MDL Number: MFCD00236133
• PubChem SID: 162083914
• PubChem CID: 2777514

CALCULATED PROPERTIES

• Acid pKa: 17.310564
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5104754
• LogD (pH = 7.4): 3.5104754
• Log P: 3.5104754
• Molar Refractivity: 76.2077 cm^3
• Polarizability: 28.850447 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC4321

Trifluoromethylating agent