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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 Mass:
122.14 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
Key Properties
Boiling Point
180 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
31 °C
CAS Common Chemistry
Density
1.39 g/cm³
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 | 122.14 g/mol | CAS Common Chemistry |
| 122.145 g/mol | RDKit | |
| 122.003765052 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.393 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Propane_sultone | CAS Common Chemistry |
| Boiling Point | 180 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FSSPGSAQUIYDCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | Propane sultone | CAS Common Chemistry |
| 1,3-Propane sultone | 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 |
| LogP | -0.26349999999999985 | RDKit |
| Molar Refractivity | 24.355799999999995 | RDKit |
