Back to Search
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 Weight:
138.144 g/mol
Names and Synonyms:
1,3,2-Dioxathiane, 2,2-Dioxide
1,3,2λ6-Dioxathiane-2,2-dione
NSC 526595
Propano-1,3-diyl sulfate
1,3-Propylene sulfate
1,3-Propanediol, cyclic sulfate
Trimethylene sulfate
1,3,2-Dioxathiane, 2,2-dioxide
Identifiers:
SMILES:
O=S1(=O)OCCCO1
InChI:
InChI=1S/C3H6O4S/c4-8(5)6-2-1-3-7-8/h1-3H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.144 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.998679672 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.33189999999999986 | RDKit |
| molecular_mass | 138.14 g/mol | Legacy Database |
| cas-boiling-point | 153 °C @ Press: 14 Torr None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O4S/c4-8(5)6-2-1-3-7-8/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OQYOVYWFXHQYOP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 63 °C None | Legacy Database |
| cas-name | 1,3,2-Dioxathiane, 2,2-dioxide None | Legacy Database |
| cas-canonical-smile | O=S1(=O)OCCCO1 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.440799999999992 | RDKit |
