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Isethionic Acid
CAS: 107-36-8 | C2H6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-36-8
Molecular Formula:
C2H6O4S
Molecular Weight:
126.13299999999998 g/mol
Names and Synonyms:
Isethionic Acid
2-Hydroxyethane-1-sulfonic acid
Tego HES 70
NSC 60516
(2-Hydroxyethyl)sulfonic acid
Ethanolsulfonic acid
Isethionic acid
(Hydroxyethyl)sulfonic acid
2-Hydroxyethanesulfonic acid
Ethanesulfonic acid, 2-hydroxy-
Identifiers:
SMILES:
O=S(=O)(O)CCO
InChI:
InChI=1S/C2H6O4S/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.13299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.99867967200001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.1334999999999997 | RDKit |
| molecular_mass | 126.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isethionic_acid None | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)CCO None | Legacy Database |
| cas-inchi | InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | Isethionic acid None | Legacy Database |
| wikipedia-name | Isethionic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.501399999999993 | RDKit |
