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Propanesulfonyl Chloride
CAS: 10147-36-1 | C3H7ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10147-36-1
Molecular Formula:
C3H7ClO2S
Molecular Weight:
142.60699999999997 g/mol
Names and Synonyms:
Propanesulfonyl Chloride
1-Propanesulfonyl chloride
Propan-1-sulfonyl chloride
Propanesulfonyl chloride
n-Propanesulfonyl chloride
Propylsulfonyl chloride
Identifiers:
SMILES:
CCCS(=O)(=O)Cl
InChI:
InChI=1S/C3H7ClO2S/c1-2-3-7(4,5)6/h2-3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.61 g/mol | Legacy Database |
| density | 1.27 g/cm³ | Legacy Database |
| cas-boiling-point | 76-78 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | O=S(=O)(Cl)CCC None | Legacy Database |
| cas-density | 1.2728 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7ClO2S/c1-2-3-7(4,5)6/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KPBSJEBFALFJTO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -37 °C None | Legacy Database |
| cas-name | Propanesulfonyl chloride None | Legacy Database |
| LogP | 0.9650000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.60699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.985528144 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.930799999999987 | RDKit |
