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Molecule
1,1′-Sulfonylbis[Butane]
CAS: 598-04-9 · C8H18O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 598-04-9
- Molecular Formula
- C8H18O2S
- Molecular Mass
- 178.30 g/mol
Identifiers
CAS Registry Number
598-04-9
SMILES
CCCCS(=O)(=O)CCCC
InChI Key
AIDFJGKWTOULTC-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3
Names and Synonyms
- 1,1′-Sulfonylbis[Butane] Synonym
- Butane, 1,1′-sulfonylbis- Synonym
- Butyl sulfone Synonym
- 1,1′-Sulfonylbis[butane] Synonym
- Dibutyl sulfone Synonym
- Di-n-butyl sulfone Synonym
- n-Butyl sulfone Synonym
- NSC 2116 Synonym
- 1-Butylsulfonyl-butane Synonym
- 1-Butylsulfonylbutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.30 g/mol | CAS Common Chemistry |
| 178.29699999999994 g/mol | RDKit | |
| 178.297 g/mol | RDKit | |
| 178.29 g/mol | chempirical lib | |
| Boiling Point | 291 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIDFJGKWTOULTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 1,1′-Sulfonylbis[butane] | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.0014000000000003 | RDKit |
| 2.0014 | RDKit | |
| Molar Refractivity | 48.469800000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 178.102750816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 178.30 g/mol. Edit any field — others recompute live.
