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Molecule
2,2,2-Trifluoroethyl Trifluoromethanesulfonate
CAS: 6226-25-1 · C3H2F6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6226-25-1
- Molecular Formula
- C3H2F6O3S
- Molecular Mass
- 232.10 g/mol
Identifiers
CAS Registry Number
6226-25-1
SMILES
O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChI Key
RTMMSCJWQYWMNK-UHFFFAOYSA-N
InChI
InChI=1S/C3H2F6O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2
Names and Synonyms
- 2,2,2-Trifluoroethyl Trifluoromethanesulfonate Synonym
- Methanesulfonic acid, 1,1,1-trifluoro-, 2,2,2-trifluoroethyl ester Synonym
- Methanesulfonic acid, trifluoro-, 2,2,2-trifluoroethyl ester Synonym
- Ethanol, 2,2,2-trifluoro-, trifluoromethanesulfonate Synonym
- 2,2,2-Trifluoroethyl trifluoromethanesulfonate Synonym
- 2,2,2-Trifluoroethyl triflate Synonym
- 2,2,2-Trifluoroethyl trifluoromethylsulfonate Synonym
- Trifluoromethanesulfonic acid 2,2,2-trifluoroethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.10 g/mol | CAS Common Chemistry |
| 232.10099999999994 g/mol | RDKit | |
| 232.101 g/mol | RDKit | |
| 232.094 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCC(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H2F6O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RTMMSCJWQYWMNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,2-Trifluoroethyl trifluoromethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.4149000000000003 | RDKit |
| 1.4149 | RDKit | |
| Molar Refractivity | 26.981799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 231.962884244 g/mol | RDKit |
| Boiling Point | 89-91 °C @ 740 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
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.
External Resources
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MW = 232.10 g/mol. Edit any field — others recompute live.
