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Molecule
1,2-Oxathietane, 3,3,4,4-Tetrafluoro-, 2,2-Dioxide
CAS: 697-18-7 · C2F4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 697-18-7
- Molecular Formula
- C2F4O3S
- Molecular Mass
- 180.08 g/mol
Identifiers
CAS Registry Number
697-18-7
SMILES
O=S1(=O)OC(F)(F)C1(F)F
InChI Key
ZMSRCMWBEGLBAI-UHFFFAOYSA-N
InChI
InChI=1S/C2F4O3S/c3-1(4)2(5,6)10(7,8)9-1
Names and Synonyms
- 1,2-Oxathietane, 3,3,4,4-Tetrafluoro-, 2,2-Dioxide Systematic Name
- 1,2-Oxathietane, 3,3,4,4-tetrafluoro-, 2,2-dioxide Synonym
- Ethanesulfonic acid, 1,1,2,2-tetrafluoro-2-hydroxy-, β-sultone Synonym
- 2-Hydroxytetrafluoroethanesulfonic acid β-sultone Synonym
- Tetrafluoroethane-β-sultone Synonym
- Tetrafluoroethanesultone Synonym
- 3,3,4,4-Tetrafluoro-1,2-oxathietane-2,2-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.08 g/mol | CAS Common Chemistry |
| 180.07799999999997 g/mol | RDKit | |
| 180.078 g/mol | RDKit | |
| 180.071 g/mol | chempirical lib | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6219 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 42 °C | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OC(F)(F)C1(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2F4O3S/c3-1(4)2(5,6)10(7,8)9-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMSRCMWBEGLBAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | 1,2-Oxathietane, 3,3,4,4-tetrafluoro-, 2,2-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.532 | RDKit |
| Molar Refractivity | 19.8988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 179.95042774 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 180.08 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
