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Molecule
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
Identifiers
CAS Registry Number
57267-78-4
SMILES
N.O=S(=O)(O)CCO
InChI Key
LLOHIFXFHGMBNO-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O4S.H3N/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);1H3
Names and Synonyms
- Ammonium Isethionate Synonym
- Ethanesulfonic acid, 2-hydroxy-, ammonium salt (1:1) Synonym
- Ethanesulfonic acid, 2-hydroxy-, monoammonium salt Synonym
- Ammonium isethionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.16 g/mol | CAS Common Chemistry |
| 143.16400000000002 g/mol | RDKit | |
| 143.164 g/mol | RDKit | |
| 143.157 g/mol | chempirical lib | |
| 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 |
| 109.6 Ų | RDKit | |
| 118.6 Ų | chempirical lib | |
| LogP | -0.9714999999999998 | RDKit |
| -0.9715 | RDKit | |
| Molar Refractivity | 28.5235 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 143.025228768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 143.16 g/mol. Edit any field — others recompute live.
