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Molecule
1,3,2-Dioxathiolane, 2,2-Dioxide
CAS: 1072-53-3 · C2H4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072-53-3
- Molecular Formula
- C2H4O4S
- Molecular Mass
- 124.12 g/mol
Identifiers
CAS Registry Number
1072-53-3
SMILES
O=S1(=O)OCCO1
InChI Key
ZPFAVCIQZKRBGF-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O4S/c3-7(4)5-1-2-6-7/h1-2H2
Names and Synonyms
- 1,3,2-Dioxathiolane, 2,2-Dioxide Systematic Name
- 1,3,2-Dioxathiolane, 2,2-dioxide Synonym
- Ethylene glycol, cyclic sulfate Synonym
- Ethylene sulfate (((CH2O)2SO2)) Synonym
- Ethylene sulfate Synonym
- 1,2-Ethylene sulfate Synonym
- NSC 526594 Synonym
- 1,3,2-Dioxathiolan-2,2-dioxide Synonym
- 1,3,2λ6-Dioxathiolane-2,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.12 g/mol | CAS Common Chemistry |
| 124.11699999999999 g/mol | RDKit | |
| 124.117 g/mol | RDKit | |
| 124.11 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)OCCO1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O4S/c3-7(4)5-1-2-6-7/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPFAVCIQZKRBGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 1,3,2-Dioxathiolane, 2,2-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | -0.722 | RDKit |
| Molar Refractivity | 20.823799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 123.98302960800001 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 = 124.12 g/mol. Edit any field — others recompute live.
