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Molecule
2,2,2-Trifluoroethanesulfonyl Chloride
CAS: 1648-99-3 · C2H2ClF3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1648-99-3
- Molecular Formula
- C2H2ClF3O2S
- Molecular Mass
- 182.55 g/mol
Identifiers
CAS Registry Number
1648-99-3
SMILES
O=S(=O)(Cl)CC(F)(F)F
InChI Key
CXCHEKCRJQRVNG-UHFFFAOYSA-N
InChI
InChI=1S/C2H2ClF3O2S/c3-9(7,8)1-2(4,5)6/h1H2
Names and Synonyms
- 2,2,2-Trifluoroethanesulfonyl Chloride Systematic Name
- Ethanesulfonyl chloride, 2,2,2-trifluoro- Synonym
- 2,2,2-Trifluoroethanesulfonyl chloride Synonym
- Tresyl chloride Synonym
- 2,2,2-Trifluoroethylsulfonyl chloride Synonym
- 2,2,2-Trifluoroethane-1-sulfonyl chloride Synonym
- 2,2,2-Trifluoroethan-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.55 g/mol | CAS Common Chemistry |
| 182.54999999999998 g/mol | RDKit | |
| 182.54 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)CC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2H2ClF3O2S/c3-9(7,8)1-2(4,5)6/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CXCHEKCRJQRVNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,2-Trifluoroethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.1173000000000002 | RDKit |
| 1.1173 | RDKit | |
| Molar Refractivity | 25.694799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 181.941612644 g/mol | RDKit |
| Boiling Point | 65 °C @ 45 Torr | CAS Common Chemistry |
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 = 182.55 g/mol. Edit any field — others recompute live.
