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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 Mass:
126.13 g/mol
Names and Synonyms:
Isethionic Acid
Ethanesulfonic acid, 2-hydroxy-
2-Hydroxyethanesulfonic acid
(Hydroxyethyl)sulfonic acid
Isethionic acid
Ethanolsulfonic acid
(2-Hydroxyethyl)sulfonic acid
NSC 60516
Tego HES 70
2-Hydroxyethane-1-sulfonic acid
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)
Key Properties
Melting Point
<25 °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 | 126.13 g/mol | CAS Common Chemistry |
| 126.13299999999998 g/mol | RDKit | |
| 125.99867967200001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isethionic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Isethionic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -1.1334999999999997 | RDKit |
| Molar Refractivity | 23.501399999999993 | RDKit |
