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1,3,2-Dioxathiane, 2,2-Dioxide
CAS: 1073-05-8 | C3H6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1073-05-8
Molecular Formula:
C3H6O4S
Molecular Mass:
138.14 g/mol
Names and Synonyms:
1,3,2-Dioxathiane, 2,2-Dioxide
1,3,2-Dioxathiane, 2,2-dioxide
Trimethylene sulfate
1,3-Propanediol, cyclic sulfate
1,3-Propylene sulfate
Propano-1,3-diyl sulfate
NSC 526595
1,3,2λ6-Dioxathiane-2,2-dione
Identifiers:
SMILES:
O=S1(=O)OCCCO1
InChI:
InChI=1S/C3H6O4S/c4-8(5)6-2-1-3-7-8/h1-3H2
Key Properties
Boiling Point
153 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
63 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.14 g/mol | CAS Common Chemistry |
| 138.144 g/mol | RDKit | |
| 137.998679672 g/mol | RDKit | |
| Boiling Point | 153 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OCCCO1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O4S/c4-8(5)6-2-1-3-7-8/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OQYOVYWFXHQYOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | 1,3,2-Dioxathiane, 2,2-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 |
| LogP | -0.33189999999999986 | RDKit |
| Molar Refractivity | 25.440799999999992 | RDKit |
