Back to Search
Molecule
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
Identifiers
CAS Registry Number
1120-71-4
SMILES
O=S1(=O)CCCO1
InChI Key
FSSPGSAQUIYDCN-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2
Names and Synonyms
- 1,3-Propane Sultone Synonym
- 1,2-Oxathiolane, 2,2-dioxide Synonym
- 1-Propanesulfonic acid, 3-hydroxy-, γ-sultone Synonym
- 1,3-Propane sultone Synonym
- γ-Propane sultone Synonym
- Propane sultone Synonym
- 3-Hydroxy-1-propanesulfonic acid sultone Synonym
- Propyl sultone Synonym
- 3-Hydroxy-1-propanesulfonic acid γ-sultone Synonym
- NSC 42386 Synonym
- 1,3-Trimethylene sultone Synonym
- 1,2-Oxathiolan-2,2-dioxide Synonym
- 1,2-Oxathiolane-2,2-dioxide Synonym
- ES 200L Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.14 g/mol | CAS Common Chemistry |
| 122.145 g/mol | RDKit | |
| 122.138 g/mol | chempirical lib | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.393 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Propane_sultone | 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 |
| 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 | -0.26349999999999985 | RDKit |
| -0.2635 | RDKit | |
| Molar Refractivity | 24.355799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.003765052 g/mol | RDKit |
| Boiling Point | 180 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 122.14 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O3S.
