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Molecule
Chlorosulfuric Acid, Ethyl Ester
CAS: 625-01-4 · C2H5ClO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-01-4
- Molecular Formula
- C2H5ClO3S
- Molecular Mass
- 144.58 g/mol
Identifiers
CAS Registry Number
625-01-4
SMILES
CCOS(=O)(=O)Cl
InChI Key
ASKHTHDBINVNFJ-UHFFFAOYSA-N
InChI
InChI=1S/C2H5ClO3S/c1-2-6-7(3,4)5/h2H2,1H3
Names and Synonyms
- Chlorosulfuric Acid, Ethyl Ester Synonym
- Chlorosulfuric acid, ethyl ester Synonym
- Ethyl chlorosulfate Synonym
- Ethyl chlorosulfonate Synonym
- Ethoxysulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.58 g/mol | CAS Common Chemistry |
| 144.579 g/mol | RDKit | |
| 144.569 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 152.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C2H5ClO3S/c1-2-6-7(3,4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASKHTHDBINVNFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chlorosulfuric acid, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.5065000000000001 | RDKit |
| 0.5065 | RDKit | |
| Molar Refractivity | 26.39879999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 143.9647927 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
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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Quick conversion
MW = 144.58 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
