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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 Mass:
120.17 g/mol
Names and Synonyms:
Sulfolane
Thiophene, tetrahydro-, 1,1-dioxide
Cyclic tetramethylene sulfone
Cyclotetramethylene sulfone
Sulfolan
Sulfolane
Tetrahydrothiophene 1,1-dioxide
Tetramethylene sulfone
1,1-Dioxothiolan
Bondolane A
Thiacyclopentane dioxide
Tetrahydrothiophene dioxide
Sulpholane
Thiophane dioxide
Bondelane A
Thiophane 1,1-dioxide
Thiolane 1,1-dioxide
Tetrahydrothiophene S,S-dioxide
NSC 46443
Sulfolane SG
1λ6-Thiolane-1,1-dione
Identifiers:
SMILES:
O=S1(=O)CCCC1
InChI:
InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2
Key Properties
Boiling Point
285 °C
CAS Common Chemistry
Melting Point
27.4-27.8 °C
CAS Common Chemistry
Density
1.26 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 | 120.17 g/mol | CAS Common Chemistry |
| 120.173 g/mol | RDKit | |
| 120.024500496 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2606 g/cm3 @ Temp: 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 |
| Molar Refractivity | 27.88779999999999 | RDKit |
