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Molecule
(Ethylsulfonyl)Ethene
CAS: 1889-59-4 · C4H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1889-59-4
- Molecular Formula
- C4H8O2S
- Molecular Mass
- 120.17 g/mol
Identifiers
CAS Registry Number
1889-59-4
SMILES
C=CS(=O)(=O)CC
InChI Key
BJEWLOAZFAGNPE-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2S/c1-3-7(5,6)4-2/h3H,1,4H2,2H3
Names and Synonyms
- (Ethylsulfonyl)Ethene Common Name
- Ethene, (ethylsulfonyl)- Synonym
- Sulfone, ethyl vinyl Synonym
- (Ethylsulfonyl)ethene Synonym
- Ethyl vinyl sulfone Synonym
- Vinyl ethyl sulfone Synonym
- NSC 186282 Synonym
- (Ethanesulfonyl)ethene Synonym
- 1-Ethenylsulfonylethane Synonym
- 1-Vinylsulfonylethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.17 g/mol | CAS Common Chemistry |
| 120.17299999999999 g/mol | RDKit | |
| 120.173 g/mol | RDKit | |
| 120.166 g/mol | chempirical lib | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1407 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(C=C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2S/c1-3-7(5,6)4-2/h3H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BJEWLOAZFAGNPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Ethylsulfonyl)ethene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.5646 | RDKit |
| Molar Refractivity | 29.657799999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 120.024500496 g/mol | RDKit |
| Boiling Point | 110-112 °C @ 8 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 = 120.17 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2S.
