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Triphenylsulfonium Triflate
CAS: 66003-78-9 | C19H15F3O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66003-78-9
Molecular Formula:
C19H15F3O3S2
Molecular Mass:
412.45 g/mol
Names and Synonyms:
Triphenylsulfonium Triflate
Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)
Sulfonium, triphenyl-, salt with trifluoromethanesulfonic acid (1:1)
Methanesulfonic acid, trifluoro-, ion(1-), triphenylsulfonium
Triphenylsulfonium trifluoromethanesulfonate
Triphenylsulfonium triflate
Triphenylsulfonium trifluoromethylsulfonate
TPS 105
WPAG 281
Triphenylsulfonium perfluoromethanesulfonate
SI 300
Triphenylsulfonium trifluoromethylsulfate
TPS-TF
San-Aid SI 300
Identifiers:
SMILES:
O=S(=O)([O-])C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.45 g/mol | CAS Common Chemistry |
| 412.45400000000006 g/mol | RDKit | |
| 412.04147100000006 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 97.24120000000002 | RDKit |
