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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
Names and Synonyms:
Ethanolamine-O-Sulfate
Ethanol, 2-amino-, 1-(hydrogen sulfate)
Ethanol, 2-amino-, hydrogen sulfate (ester)
Ethanol, 2-amino-, hydrogen sulfate
Ethanol, 2-amino-, sulfate
Ethanolamine O-sulfate
2-Aminoethyl hydrogen sulfate
2-Aminoethyl sulfate
2-Aminoethyl sulfuric acid
Mono(2-aminoethyl) sulfate
Ethanolamine sulfate
2-Aminoethanol hydrogen sulfate (ester)
WAS-34
NSC 204188
NSC 3532
(2-Aminoethoxy)sulfonic acid
2-Azaniumylethyl sulfate
Identifiers:
SMILES:
NCCOS(=O)(=O)O
InChI:
InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)
Key Properties
Melting Point
162.5 °C (decomp)
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 | 141.15 g/mol | CAS Common Chemistry |
| 141.148 g/mol | RDKit | |
| 141.009578704 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 26.555 | RDKit |
