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Molecule
Phenyl Vinyl Sulfone
CAS: 5535-48-8 · C8H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5535-48-8
- Molecular Formula
- C8H8O2S
- Molecular Mass
- 168.22 g/mol
Identifiers
CAS Registry Number
5535-48-8
SMILES
C=CS(=O)(=O)c1ccccc1
InChI Key
UJTPZISIAWDGFF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2
Names and Synonyms
- Phenyl Vinyl Sulfone Common Name
- Benzene, (ethenylsulfonyl)- Synonym
- Sulfone, phenyl vinyl Synonym
- (Ethenylsulfonyl)benzene Synonym
- Phenyl vinyl sulfone Synonym
- URI 744 Synonym
- NSC 35394 Synonym
- Ethenyl phenyl sulfone Synonym
- Vinylsulfonylbenzene Synonym
- (Ethenesulfonyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.22 g/mol | CAS Common Chemistry |
| 168.217 g/mol | RDKit | |
| 168.21 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UJTPZISIAWDGFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | Phenyl vinyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.6038000000000001 | RDKit |
| 1.6038 | RDKit | |
| 1.71 | chempirical lib | |
| Molar Refractivity | 43.824800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.024500496 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 = 168.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2S.
