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Molecule
Divinyl Sulfone
CAS: 77-77-0 · C4H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-77-0
- Molecular Formula
- C4H6O2S
- Molecular Mass
- 118.16 g/mol
Identifiers
CAS Registry Number
77-77-0
SMILES
C=CS(=O)(=O)C=C
InChI Key
AFOSIXZFDONLBT-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2
Names and Synonyms
- Divinyl Sulfone Synonym
- Ethene, 1,1′-sulfonylbis- Synonym
- Vinyl sulfone Synonym
- 1,1′-Sulfonylbis[ethene] Synonym
- Divinyl sulfone Synonym
- Bis(ethenyl)sulfone Synonym
- NSC 133793 Synonym
- NSC 18590 Synonym
- NSC 57304 Synonym
- Ethenylsulfonylethene Synonym
- 1-Vinylsulfonylethylene Synonym
- Vinylsulfonylethene Synonym
- (Ethenesulfonyl)ethene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.16 g/mol | CAS Common Chemistry |
| 118.15699999999998 g/mol | RDKit | |
| 118.157 g/mol | RDKit | |
| 118.15 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.177 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 234.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C=C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AFOSIXZFDONLBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26 °C | CAS Common Chemistry |
| Name | Divinyl sulfone | 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 | 0.6881999999999999 | RDKit |
| 0.6882 | RDKit | |
| Molar Refractivity | 29.313799999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 118.008850432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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Quick conversion
MW = 118.16 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
