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Molecule
Sulfolane
CAS: 126-33-0 · C4H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-33-0
- Molecular Formula
- C4H8O2S
- Molecular Mass
- 120.17 g/mol
Identifiers
CAS Registry Number
126-33-0
SMILES
O=S1(=O)CCCC1
InChI Key
HXJUTPCZVOIRIF-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2
Names and Synonyms
- Sulfolane Common Name
- Thiophene, tetrahydro-, 1,1-dioxide Synonym
- Cyclic tetramethylene sulfone Synonym
- Cyclotetramethylene sulfone Synonym
- Sulfolan Synonym
- Sulfolane Synonym
- Tetrahydrothiophene 1,1-dioxide Synonym
- Tetramethylene sulfone Synonym
- 1,1-Dioxothiolan Synonym
- Bondolane A Synonym
- Thiacyclopentane dioxide Synonym
- Tetrahydrothiophene dioxide Synonym
- Sulpholane Synonym
- Thiophane dioxide Synonym
- Bondelane A Synonym
- Thiophane 1,1-dioxide Synonym
- Thiolane 1,1-dioxide Synonym
- Tetrahydrothiophene S,S-dioxide Synonym
- NSC 46443 Synonym
- Sulfolane SG Synonym
- 1λ6-Thiolane-1,1-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.17 g/mol | CAS Common Chemistry |
| 120.173 g/mol | RDKit | |
| 120.166 g/mol | chempirical lib | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2606 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulfolane | CAS Common Chemistry |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HXJUTPCZVOIRIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27.4-27.8 °C | CAS Common Chemistry |
| Name | Sulfolane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.19500000000000006 | RDKit |
| 0.195 | RDKit | |
| Molar Refractivity | 27.88779999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 120.024500496 g/mol | RDKit |
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
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Quick conversion
MW = 120.17 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2S.
