Back to Search
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 Weight:
141.148 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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 141.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethanolamine-O-sulfate None | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)OCCN None | Legacy Database |
| cas-inchi | InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=WSYUEVRAMDSJKL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 162.5 °C (decomp) None | Legacy Database |
| cas-name | 2-Aminoethyl hydrogen sulfate None | Legacy Database |
| wikipedia-name | Ethanolamine-O-sulfate None | Legacy Database |
| LogP | -1.2354999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.148 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.009578704 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 89.62 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.555 | RDKit |
