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Molecule
Triphenylsulfonium Nonafluorobutanesulfonate
CAS: 144317-44-2 · C22H15F9O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144317-44-2
- Molecular Formula
- C22H15F9O3S2
- Molecular Mass
- 562.48 g/mol
Identifiers
CAS Registry Number
144317-44-2
SMILES
O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChI Key
VLLPVDKADBYKLM-UHFFFAOYSA-M
InChI
InChI=1S/C18H15S.C4HF9O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-15H;(H,14,15,16)/q+1;/p-1
Names and Synonyms
- Triphenylsulfonium Nonafluorobutanesulfonate Synonym
- Sulfonium, triphenyl-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1) Synonym
- Sulfonium, triphenyl-, salt with 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonic acid (1:1) Synonym
- 1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, ion(1-), triphenylsulfonium Synonym
- Triphenylsulfonium nonaflate Synonym
- Triphenylsulfonium perfluorobutanesulfonate Synonym
- Triphenylsulfonium nonafluorobutanesulfonate Synonym
- Triphenylsulfonium nonafluoro-n-butanesulfonate Synonym
- Triphenylsulfonium perfluoro-1-butanesulfonate Synonym
- WPAG 505 Synonym
- TPS-Nf Synonym
- Triphenylsulfonium nonafluoro-1-butanesulfonate Synonym
- TPS 109 Synonym
- TPS-PFBS Synonym
- Triphenylsulfonium perfluoro-1-butanesufonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 562.48 g/mol | CAS Common Chemistry |
| 562.4750000000001 g/mol | RDKit | |
| 562.475 g/mol | RDKit | |
| 562.461 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.C=1C=CC(=CC1)[S+](C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15S.C4HF9O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-15H;(H,14,15,16)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VLLPVDKADBYKLM-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Triphenylsulfonium nonafluorobutanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.2 Ų | RDKit |
| LogP | 6.7393000000000045 | RDKit |
| 6.7393 | RDKit | |
| Molar Refractivity | 112.0822 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 562.03189032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 562.48 g/mol. Edit any field — others recompute live.
