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Molecule
5H-1,2-Oxathiole, 2,2-Dioxide
CAS: 21806-61-1 · C3H4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21806-61-1
- Molecular Formula
- C3H4O3S
- Molecular Mass
- 120.13 g/mol
Identifiers
CAS Registry Number
21806-61-1
SMILES
O=S1(=O)C=CCO1
InChI Key
KLLQVNFCMHPYGL-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O3S/c4-7(5)3-1-2-6-7/h1,3H,2H2
Names and Synonyms
- 5H-1,2-Oxathiole, 2,2-Dioxide Synonym
- 5H-1,2-Oxathiole, 2,2-dioxide Synonym
- 1-Propene-1-sulfonic acid, 3-hydroxy-, γ-sultone Synonym
- 1,3-Propene sultone Synonym
- 1-Propene-1,3-sultone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.13 g/mol | CAS Common Chemistry |
| 120.12899999999998 g/mol | RDKit | |
| 120.129 g/mol | RDKit | |
| 120.122 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)OCC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O3S/c4-7(5)3-1-2-6-7/h1,3H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KLLQVNFCMHPYGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 5H-1,2-Oxathiole, 2,2-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | -0.1398999999999999 | RDKit |
| -0.1399 | RDKit | |
| Molar Refractivity | 24.011799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 119.988114988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 120.13 g/mol. Edit any field — others recompute live.
