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1,3,2-Dioxathiolane, 2,2-Dioxide
CAS: 1072-53-3 | C2H4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-53-3
Molecular Formula:
C2H4O4S
Molecular Weight:
124.11699999999999 g/mol
Names and Synonyms:
1,3,2-Dioxathiolane, 2,2-Dioxide
1,3,2λ6-Dioxathiolane-2,2-dione
1,3,2-Dioxathiolan-2,2-dioxide
NSC 526594
1,2-Ethylene sulfate
Ethylene sulfate
Ethylene sulfate (((CH2O)2SO2))
Ethylene glycol, cyclic sulfate
1,3,2-Dioxathiolane, 2,2-dioxide
Identifiers:
SMILES:
O=S1(=O)OCCO1
InChI:
InChI=1S/C2H4O4S/c3-7(4)5-1-2-6-7/h1-2H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 124.12 g/mol | Legacy Database |
| cas-canonical-smile | O=S1(=O)OCCO1 None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O4S/c3-7(4)5-1-2-6-7/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZPFAVCIQZKRBGF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 99 °C None | Legacy Database |
| cas-name | 1,3,2-Dioxathiolane, 2,2-dioxide None | Legacy Database |
| LogP | -0.722 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.11699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.98302960800001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.823799999999995 | RDKit |
