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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
Names and Synonyms:
1,2-Oxathietane, 3,3,4,4-Tetrafluoro-, 2,2-Dioxide
1,2-Oxathietane, 3,3,4,4-tetrafluoro-, 2,2-dioxide
Ethanesulfonic acid, 1,1,2,2-tetrafluoro-2-hydroxy-, β-sultone
2-Hydroxytetrafluoroethanesulfonic acid β-sultone
Tetrafluoroethane-β-sultone
Tetrafluoroethanesultone
3,3,4,4-Tetrafluoro-1,2-oxathietane-2,2-dioxide
Identifiers:
SMILES:
O=S1(=O)OC(F)(F)C1(F)F
InChI:
InChI=1S/C2F4O3S/c3-1(4)2(5,6)10(7,8)9-1
Key Properties
Boiling Point
42 °C
CAS Common Chemistry
Melting Point
-35 °C
CAS Common Chemistry
Density
1.62 g/cm³
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 | 180.08 g/mol | CAS Common Chemistry |
| 180.07799999999997 g/mol | RDKit | |
| 179.95042774 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6219 g/cm3 @ Temp: 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 |
| LogP | 0.532 | RDKit |
| Molar Refractivity | 19.8988 | RDKit |
