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Ammonium Isethionate
CAS: 57267-78-4 | C2H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57267-78-4
Molecular Formula:
C2H9NO4S
Molecular Mass:
143.16 g/mol
Names and Synonyms:
Ammonium Isethionate
Ethanesulfonic acid, 2-hydroxy-, ammonium salt (1:1)
Ethanesulfonic acid, 2-hydroxy-, monoammonium salt
Ammonium isethionate
Identifiers:
SMILES:
N.O=S(=O)(O)CCO
InChI:
InChI=1S/C2H6O4S.H3N/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);1H3
Key Properties
Melting Point
137-138 °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 | 143.16 g/mol | CAS Common Chemistry |
| 143.16400000000002 g/mol | RDKit | |
| 143.025228768 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CCO.N | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O4S.H3N/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LLOHIFXFHGMBNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C | CAS Common Chemistry |
| Name | Ammonium isethionate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 109.60000000000001 Ų | RDKit |
| LogP | -0.9714999999999998 | RDKit |
| Molar Refractivity | 28.5235 | RDKit |
