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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 Weight:
118.15699999999998 g/mol
Names and Synonyms:
Divinyl Sulfone
Ethene, 1,1′-sulfonylbis-
Vinyl sulfone
1,1′-Sulfonylbis[ethene]
Divinyl sulfone
Bis(ethenyl)sulfone
NSC 133793
NSC 18590
NSC 57304
Ethenylsulfonylethene
1-Vinylsulfonylethylene
Vinylsulfonylethene
(Ethenesulfonyl)ethene
Identifiers:
SMILES:
C=CS(=O)(=O)C=C
InChI:
InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.15699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.008850432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6881999999999999 | RDKit |
| molecular_mass | 118.16 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database |
| cas-boiling-point | 234.5 °C None | Legacy Database |
| cas-canonical-smile | O=S(=O)(C=C)C=C None | Legacy Database |
| cas-density | 1.177 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=AFOSIXZFDONLBT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -26 °C None | Legacy Database |
| cas-name | Divinyl sulfone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.313799999999993 | RDKit |
