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Propyl Sulfone
CAS: 598-03-8 | C6H14O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-03-8
Molecular Formula:
C6H14O2S
Molecular Mass:
150.24 g/mol
Names and Synonyms:
Propyl Sulfone
Propane, 1,1′-sulfonylbis-
Propyl sulfone
1,1′-Sulfonylbis[propane]
Dipropyl sulfone
Di-n-propyl sulfone
NSC 4865
1-Propylsulfonylpropane
1-(Propane-1-sulfonyl)propane
Identifiers:
SMILES:
CCCS(=O)(=O)CCC
InChI:
InChI=1S/C6H14O2S/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
270 °C
CAS Common Chemistry
Melting Point
29.5 °C
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 | 150.24 g/mol | CAS Common Chemistry |
| 150.24299999999997 g/mol | RDKit | |
| 150.071450688 g/mol | RDKit | |
| 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 | RDKit |
