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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 Mass:
149.12 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);
Key Properties
Melting Point
192-194 °C
CAS Common Chemistry
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 | 149.12 g/mol | CAS Common Chemistry |
| 149.123 g/mol | RDKit | |
| 148.988448952 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_2-hydroxyethyl_sulfonate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O4S.Na/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=GTDMIKVRZPGMFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-194 °C | CAS Common Chemistry |
| Name | Sodium isethionate | CAS Common Chemistry |
| Sodium 2-hydroxyethyl sulfonate | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | -1.5143 | RDKit |
| Molar Refractivity | 29.25539999999999 | RDKit |
