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Molecule
Ethanolamine-O-Sulfate
CAS: 926-39-6 · C2H7NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 926-39-6
- Molecular Formula
- C2H7NO4S
- Molecular Mass
- 141.15 g/mol
Identifiers
CAS Registry Number
926-39-6
SMILES
NCCOS(=O)(=O)O
InChI Key
WSYUEVRAMDSJKL-UHFFFAOYSA-N
InChI
InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)
Names and Synonyms
- Ethanolamine-O-Sulfate Synonym
- Ethanol, 2-amino-, 1-(hydrogen sulfate) Synonym
- Ethanol, 2-amino-, hydrogen sulfate (ester) Synonym
- Ethanol, 2-amino-, hydrogen sulfate Synonym
- Ethanol, 2-amino-, sulfate Synonym
- Ethanolamine O-sulfate Synonym
- 2-Aminoethyl hydrogen sulfate Synonym
- 2-Aminoethyl sulfate Synonym
- 2-Aminoethyl sulfuric acid Synonym
- Mono(2-aminoethyl) sulfate Synonym
- Ethanolamine sulfate Synonym
- 2-Aminoethanol hydrogen sulfate (ester) Synonym
- WAS-34 Synonym
- NSC 204188 Synonym
- NSC 3532 Synonym
- (2-Aminoethoxy)sulfonic acid Synonym
- 2-Azaniumylethyl sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.15 g/mol | CAS Common Chemistry |
| 141.148 g/mol | RDKit | |
| 141.141 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethanolamine-O-sulfate | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)OCCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=WSYUEVRAMDSJKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162.5 °C (decomp) | CAS Common Chemistry |
| Name | 2-Aminoethyl hydrogen sulfate | CAS Common Chemistry |
| Ethanolamine-O-sulfate | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.62 Ų | RDKit |
| LogP | -1.2354999999999996 | RDKit |
| -1.2355 | RDKit | |
| Molar Refractivity | 26.555 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 141.009578704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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140
120
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20
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| 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 = 141.15 g/mol. Edit any field — others recompute live.
