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Molecule
Isethionic Acid
CAS: 107-36-8 · C2H6O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-36-8
- Molecular Formula
- C2H6O4S
- Molecular Mass
- 126.13 g/mol
Identifiers
CAS Registry Number
107-36-8
SMILES
O=S(=O)(O)CCO
InChI Key
SUMDYPCJJOFFON-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
Names and Synonyms
- Isethionic Acid Common Name
- Ethanesulfonic acid, 2-hydroxy- Synonym
- 2-Hydroxyethanesulfonic acid Synonym
- (Hydroxyethyl)sulfonic acid Synonym
- Isethionic acid Synonym
- Ethanolsulfonic acid Synonym
- (2-Hydroxyethyl)sulfonic acid Synonym
- NSC 60516 Synonym
- Tego HES 70 Synonym
- 2-Hydroxyethane-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.13 g/mol | CAS Common Chemistry |
| 126.13299999999998 g/mol | RDKit | |
| 126.133 g/mol | RDKit | |
| 126.126 g/mol | chempirical lib | |
| 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 |
| 74.6 Ų | RDKit | |
| LogP | -1.1334999999999997 | RDKit |
| -1.1335 | RDKit | |
| Molar Refractivity | 23.501399999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 125.99867967200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
External Resources
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MW = 126.13 g/mol. Edit any field — others recompute live.
