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Ethanesulfonic Acid, 2-Chloro-, Sodium Salt (1:1)
CAS: 15484-44-3 | C2H5ClNaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15484-44-3
Molecular Formula:
C2H5ClNaO3S
Molecular Mass:
167.57 g/mol
Names and Synonyms:
Ethanesulfonic Acid, 2-Chloro-, Sodium Salt (1:1)
Ethanesulfonic acid, 2-chloro-, sodium salt (1:1)
Ethanesulfonic acid, 2-chloro-, sodium salt
Sodium 2-chloroethanesulfonate
Sodium 2-chloroethylsulfonate
Sodium β-chloroethanesulfonate
2-Chloroethane sulfonic acid sodium salt
Identifiers:
SMILES:
O=S(=O)(O)CCCl.[Na]
InChI:
InChI=1S/C2H5ClO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);
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 | 167.57 g/mol | CAS Common Chemistry |
| 167.56900000000002 g/mol | RDKit | |
| 166.95456198 g/mol | RDKit | |
| 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 |
| LogP | -0.2677999999999998 | RDKit |
| Molar Refractivity | 32.889599999999994 | RDKit |
