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

• ChemBase ID: 99204
• Molecular Formular: C13H7F3O3S2
• Molecular Mass: 332.3180896
• Monoisotopic Mass: 331.97887074
• SMILES: [S+]1(c2c(cccc2)c2c1cc(cc2)S(=O)(=O)[O-])C(F)(F)F
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)[S+](c1c2cccc1)C(F)(F)F
• InChI: InChI=1S/C13H7F3O3S2/c14-13(15,16)20-11-4-2-1-3-9(11)10-6-5-8(7-12(10)20)21(17,18)19/h1-7H
• InChIKey: MAAZDBJRZKJGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium-5-sulfonate
• IUPAC Traditional name: 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium-5-sulfonate
• Synonyms: S-(Trifluoromethyl)dibenzothiophenium-3-sulphonate

Database IDs

• CAS Number: 160656-62-2
• MDL Number: MFCD00236138
• PubChem SID: 162085494
• PubChem CID: 2777499

CALCULATED PROPERTIES

• Acid pKa: -3.0980787
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4350152
• LogD (pH = 7.4): 0.43501496
• Log P: 2.8114138
• Molar Refractivity: 71.0591 cm^3
• Polarizability: 29.458828 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-165°C

Safety Information

• Storage Warning: Irritant