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Molecule
Ethanesulfonyl Chloride
CAS: 594-44-5 · C2H5ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 594-44-5
- Molecular Formula
- C2H5ClO2S
- Molecular Mass
- 128.58 g/mol
Identifiers
CAS Registry Number
594-44-5
SMILES
CCS(=O)(=O)Cl
InChI Key
FRYHCSODNHYDPU-UHFFFAOYSA-N
InChI
InChI=1S/C2H5ClO2S/c1-2-6(3,4)5/h2H2,1H3
Names and Synonyms
- Ethanesulfonyl Chloride Synonym
- Ethanesulfonyl chloride Synonym
- Ethylsulfonyl chloride Synonym
- 1-Ethanesulfonyl chloride Synonym
- Ethylsulfuryl chloride Synonym
- NSC 8649 Synonym
- Chloroethylsulfone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.58 g/mol | CAS Common Chemistry |
| 128.57999999999998 g/mol | RDKit | |
| 128.57 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.351 g/cm3 @ 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 |
| 0.5749 | RDKit | |
| Molar Refractivity | 25.313799999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 127.96987808 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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Quick conversion
MW = 128.58 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
