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Sodium 2-Hydroxyethyl Sulfonate
CAS: 1562-00-1 | C2H6NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1562-00-1
Molecular Formula:
C2H6NaO4S
Molecular Weight:
149.123 g/mol
Names and Synonyms:
Sodium 2-Hydroxyethyl Sulfonate
Ethanesulfonic acid, 2-hydroxy-, sodium salt (1:1)
Ethanesulfonic acid, 2-hydroxy-, monosodium salt
Isethionic acid sodium salt
Ethanesulfonic acid, 2-hydroxy-, sodium salt
Sodium isethionate
Sodium 2-hydroxyethanesulfonate
Sodium 2-hydroxyethylsulfonate
Sodium β-hydroxyethanesulfonate
2-Hydroxyethanesulfonic acid sodium salt
Sodium hydroxyethylsulfonate
Sodium 2-hydroxy-1-ethanesulfonate
Sodium 1-hydroxy-2-ethanesulfonate
Adeka Tec HES
Sodium hydroxyethanesulfonate
Hostapon SI
Isethionic acid sodium
MW 148
Identifiers:
SMILES:
O=S(=O)(O)CCO.[Na]
InChI:
InChI=1S/C2H6O4S.Na/c3-1-2-7(4,5)6;/h3H,1-2H2,(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sodium_2-hydroxyethyl_sulfonate None | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)CCO None | Legacy Database |
| cas-inchi | InChI=1S/C2H6O4S.Na/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6); None | Legacy Database |
| cas-inchi-key | InChIKey=GTDMIKVRZPGMFX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 192-194 °C None | Legacy Database |
| cas-name | Sodium isethionate None | Legacy Database |
| wikipedia-name | Sodium 2-hydroxyethyl sulfonate None | Legacy Database |
| LogP | -1.5143 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.123 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.988448952 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.25539999999999 | RDKit |
