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Molecule
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
Identifiers
CAS Registry Number
358-23-6
SMILES
O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChI Key
WJKHJLXJJJATHN-UHFFFAOYSA-N
InChI
InChI=1S/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8
Names and Synonyms
- Trifluoromethanesulfonic Anhydride Common Name
- Methanesulfonic acid, 1,1,1-trifluoro-, 1,1′-anhydride Synonym
- Methanesulfonic acid, trifluoro-, anhydride Synonym
- Trifluoromethanesulfonic anhydride Synonym
- Trifluoromethylsulfonic anhydride Synonym
- Triflate anhydride Synonym
- Trifluoromethylsulfonic acid anhydride Synonym
- Trifluoromethanesulfonyl anhydride Synonym
- Trifluoromethanesulfonic acid anhydride Synonym
- Triflic anhydride Synonym
- Perfluoromethanesulfonic anhydride Synonym
- Triflic acid anhydride Synonym
- Tirflic anhydride Synonym
- Trifluoromethanesulfonic anyhydride Synonym
- Tf2O Synonym
- Trifluoromethanesulfonyl trifluoromethanesulfonate Synonym
- Trifluoromethylsulfonyl trifluoromethanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.14 g/mol | CAS Common Chemistry |
| 282.13899999999995 g/mol | RDKit | |
| 282.139 g/mol | RDKit | |
| 282.125 g/mol | chempirical lib | |
| 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 |
| 0.7022 | RDKit | |
| Molar Refractivity | 31.0346 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 281.90913442 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 282.14 g/mol. Edit any field — others recompute live.
