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Aminomethanesulfonic Acid
CAS: 13881-91-9 | CH5NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13881-91-9
Molecular Formula:
CH5NO3S
Molecular Weight:
111.12199999999999 g/mol
Names and Synonyms:
Aminomethanesulfonic Acid
NSC 209983
Aminomethanesulfonic acid
(Aminomethyl)sulfonic acid
1-Aminomethanesulfonic acid
Methanesulfonic acid, amino-
Methanesulfonic acid, 1-amino-
Identifiers:
SMILES:
NCS(=O)(=O)O
InChI:
InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)
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 | 111.12 g/mol | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)CN None | Legacy Database |
| cas-inchi | InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=OBESRABRARNZJB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 182-183 °C None | Legacy Database |
| cas-name | Aminomethanesulfonic acid None | Legacy Database |
| LogP | -1.2095999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.99901402 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 80.39 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.602999999999998 | RDKit |
