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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 Weight:
120.173 g/mol
Names and Synonyms:
Sulfolane
1λ6-Thiolane-1,1-dione
Sulfolane SG
NSC 46443
Tetrahydrothiophene S,S-dioxide
Thiolane 1,1-dioxide
Thiophane 1,1-dioxide
Bondelane A
Thiophane dioxide
Sulpholane
Tetrahydrothiophene dioxide
Thiacyclopentane dioxide
Bondolane A
1,1-Dioxothiolan
Tetramethylene sulfone
Tetrahydrothiophene 1,1-dioxide
Sulfolane
Sulfolan
Cyclotetramethylene sulfone
Cyclic tetramethylene sulfone
Thiophene, tetrahydro-, 1,1-dioxide
Identifiers:
SMILES:
O=S1(=O)CCCC1
InChI:
InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2
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
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.88779999999999 | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.17 g/mol | Legacy Database |
| density | 1.26 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sulfolane None | Legacy Database |
| cas-boiling-point | 285 °C None | Legacy Database |
| cas-canonical-smile | O=S1(=O)CCCC1 None | Legacy Database |
| cas-density | 1.2606 g/cm3 @ Temp: 30 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HXJUTPCZVOIRIF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 27.4-27.8 °C None | Legacy Database |
| cas-name | Sulfolane None | Legacy Database |
| wikipedia-name | Sulfolane None | Legacy Database |
| LogP | 0.19500000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.173 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.024500496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 34.14 Ų | RDKit |
