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Molecule
Triphenylsulfonium Triflate
CAS: 66003-78-9 · C19H15F3O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66003-78-9
- Molecular Formula
- C19H15F3O3S2
- Molecular Mass
- 412.45 g/mol
Identifiers
CAS Registry Number
66003-78-9
SMILES
O=S(=O)([O-])C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChI Key
FAYMLNNRGCYLSR-UHFFFAOYSA-M
InChI
InChI=1S/C18H15S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;/p-1
Names and Synonyms
- Triphenylsulfonium Triflate Synonym
- Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1) Synonym
- Sulfonium, triphenyl-, salt with trifluoromethanesulfonic acid (1:1) Synonym
- Methanesulfonic acid, trifluoro-, ion(1-), triphenylsulfonium Synonym
- Triphenylsulfonium trifluoromethanesulfonate Synonym
- Triphenylsulfonium triflate Synonym
- Triphenylsulfonium trifluoromethylsulfonate Synonym
- TPS 105 Synonym
- WPAG 281 Synonym
- Triphenylsulfonium perfluoromethanesulfonate Synonym
- SI 300 Synonym
- Triphenylsulfonium trifluoromethylsulfate Synonym
- TPS-TF Synonym
- San-Aid SI 300 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.45 g/mol | CAS Common Chemistry |
| 412.45400000000006 g/mol | RDKit | |
| 412.454 g/mol | RDKit | |
| 412.44 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])C(F)(F)F.C=1C=CC(=CC1)[S+](C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FAYMLNNRGCYLSR-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Triphenylsulfonium triflate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.2 Ų | RDKit |
| LogP | 4.833400000000004 | RDKit |
| 4.8334 | RDKit | |
| 5.15 | chempirical lib | |
| Molar Refractivity | 97.24120000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 412.04147100000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 412.45 g/mol. Edit any field — others recompute live.
