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Molecule
Propyl Sulfone
CAS: 598-03-8 · C6H14O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 598-03-8
- Molecular Formula
- C6H14O2S
- Molecular Mass
- 150.24 g/mol
Identifiers
CAS Registry Number
598-03-8
SMILES
CCCS(=O)(=O)CCC
InChI Key
JEXYCADTAFPULN-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2S/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3
Names and Synonyms
- Propyl Sulfone Synonym
- Propane, 1,1′-sulfonylbis- Synonym
- Propyl sulfone Synonym
- 1,1′-Sulfonylbis[propane] Synonym
- Dipropyl sulfone Synonym
- Di-n-propyl sulfone Synonym
- NSC 4865 Synonym
- 1-Propylsulfonylpropane Synonym
- 1-(Propane-1-sulfonyl)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.24 g/mol | CAS Common Chemistry |
| 150.24299999999997 g/mol | RDKit | |
| 150.243 g/mol | RDKit | |
| 150.236 g/mol | chempirical lib | |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2S/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEXYCADTAFPULN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29.5 °C | CAS Common Chemistry |
| Name | Propyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.2212 | RDKit |
| Molar Refractivity | 39.235800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 150.071450688 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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MW = 150.24 g/mol. Edit any field — others recompute live.
