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5H-1,2-Oxathiole, 2,2-Dioxide
CAS: 21806-61-1 | C3H4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21806-61-1
Molecular Formula:
C3H4O3S
Molecular Weight:
120.12899999999998 g/mol
Names and Synonyms:
5H-1,2-Oxathiole, 2,2-Dioxide
5H-1,2-Oxathiole, 2,2-dioxide
1-Propene-1-sulfonic acid, 3-hydroxy-, γ-sultone
1,3-Propene sultone
1-Propene-1,3-sultone
Identifiers:
SMILES:
O=S1(=O)C=CCO1
InChI:
InChI=1S/C3H4O3S/c4-7(5)3-1-2-6-7/h1,3H,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
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.1398999999999999 | RDKit |
| molecular_mass | 120.13 g/mol | Legacy Database |
| cas-canonical-smile | O=S1(=O)OCC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H4O3S/c4-7(5)3-1-2-6-7/h1,3H,2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KLLQVNFCMHPYGL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 78 °C None | Legacy Database |
| cas-name | 5H-1,2-Oxathiole, 2,2-dioxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.011799999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.12899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.988114988 g/mol | RDKit |
