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Molecule
Ethanesulfonic Acid, 2-Chloro-, Sodium Salt (1:1)
CAS: 15484-44-3 · C2H5ClNaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15484-44-3
- Molecular Formula
- C2H5ClNaO3S
- Molecular Mass
- 167.57 g/mol
Identifiers
CAS Registry Number
15484-44-3
SMILES
O=S(=O)(O)CCCl.[Na]
InChI Key
SXGDKQFTZQEJMJ-UHFFFAOYSA-N
InChI
InChI=1S/C2H5ClO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);
Names and Synonyms
- Ethanesulfonic Acid, 2-Chloro-, Sodium Salt (1:1) Synonym
- Ethanesulfonic acid, 2-chloro-, sodium salt (1:1) Synonym
- Ethanesulfonic acid, 2-chloro-, sodium salt Synonym
- Sodium 2-chloroethanesulfonate Synonym
- Sodium 2-chloroethylsulfonate Synonym
- Sodium β-chloroethanesulfonate Synonym
- 2-Chloroethane sulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.57 g/mol | CAS Common Chemistry |
| 167.56900000000002 g/mol | RDKit | |
| 167.569 g/mol | RDKit | |
| 168.567 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C2H5ClO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=SXGDKQFTZQEJMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanesulfonic acid, 2-chloro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.2677999999999998 | RDKit |
| -0.2678 | RDKit | |
| Molar Refractivity | 32.889599999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 166.95456198 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
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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MW = 167.57 g/mol. Edit any field — others recompute live.
