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Trifluoromethanesulfonic Anhydride
CAS: 358-23-6 | C2F6O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
358-23-6
Molecular Formula:
C2F6O5S2
Molecular Mass:
282.14 g/mol
Names and Synonyms:
Trifluoromethanesulfonic Anhydride
Methanesulfonic acid, 1,1,1-trifluoro-, 1,1′-anhydride
Methanesulfonic acid, trifluoro-, anhydride
Trifluoromethanesulfonic anhydride
Trifluoromethylsulfonic anhydride
Triflate anhydride
Trifluoromethylsulfonic acid anhydride
Trifluoromethanesulfonyl anhydride
Trifluoromethanesulfonic acid anhydride
Triflic anhydride
Perfluoromethanesulfonic anhydride
Triflic acid anhydride
Tirflic anhydride
Trifluoromethanesulfonic anyhydride
Tf2O
Trifluoromethanesulfonyl trifluoromethanesulfonate
Trifluoromethylsulfonyl trifluoromethanesulfonate
Identifiers:
SMILES:
O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8
Key Properties
Boiling Point
80.5 °C
CAS Common Chemistry
Melting Point
90-91 °C
CAS Common Chemistry
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 | 282.14 g/mol | CAS Common Chemistry |
| 282.13899999999995 g/mol | RDKit | |
| 281.90913442 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trifluoromethanesulfonic_anhydride | CAS Common Chemistry |
| Boiling Point | 80.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8 | CAS Common Chemistry |
| InChI Key | InChIKey=WJKHJLXJJJATHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-91 °C | CAS Common Chemistry |
| Name | Trifluoromethanesulfonic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.51 Ų | RDKit |
| LogP | 0.7022000000000003 | RDKit |
| Molar Refractivity | 31.0346 | RDKit |
