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1,3-Propane Sultone
CAS: 1120-71-4 | C3H6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-71-4
Molecular Formula:
C3H6O3S
Molecular Weight:
122.145 g/mol
Names and Synonyms:
1,3-Propane Sultone
1,2-Oxathiolane, 2,2-dioxide
1-Propanesulfonic acid, 3-hydroxy-, γ-sultone
1,3-Propane sultone
γ-Propane sultone
Propane sultone
3-Hydroxy-1-propanesulfonic acid sultone
Propyl sultone
3-Hydroxy-1-propanesulfonic acid γ-sultone
NSC 42386
1,3-Trimethylene sultone
1,2-Oxathiolan-2,2-dioxide
1,2-Oxathiolane-2,2-dioxide
ES 200L
Identifiers:
SMILES:
O=S1(=O)CCCO1
InChI:
InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.14 g/mol | Legacy Database |
| density | 1.39 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Propane_sultone None | Legacy Database |
| cas-boiling-point | 180 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | O=S1(=O)OCCC1 None | Legacy Database |
| cas-density | 1.393 g/cm3 @ Temp: 40 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FSSPGSAQUIYDCN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 31 °C None | Legacy Database |
| cas-name | Propane sultone None | Legacy Database |
| wikipedia-name | 1,3-Propane sultone None | Legacy Database |
| LogP | -0.26349999999999985 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.145 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.003765052 g/mol | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.355799999999995 | RDKit |
