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Ethanesulfonyl Chloride
CAS: 594-44-5 | C2H5ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-44-5
Molecular Formula:
C2H5ClO2S
Molecular Mass:
128.58 g/mol
Names and Synonyms:
Ethanesulfonyl Chloride
Ethanesulfonyl chloride
Ethylsulfonyl chloride
1-Ethanesulfonyl chloride
Ethylsulfuryl chloride
NSC 8649
Chloroethylsulfone
Identifiers:
SMILES:
CCS(=O)(=O)Cl
InChI:
InChI=1S/C2H5ClO2S/c1-2-6(3,4)5/h2H2,1H3
Key Properties
Boiling Point
174 °C
CAS Common Chemistry
Density
1.35 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 | 128.58 g/mol | CAS Common Chemistry |
| 128.57999999999998 g/mol | RDKit | |
| 127.96987808 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.351 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)CC | CAS Common Chemistry |
| InChI | InChI=1S/C2H5ClO2S/c1-2-6(3,4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRYHCSODNHYDPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.5749000000000001 | RDKit |
| Molar Refractivity | 25.313799999999993 | RDKit |
