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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 Mass:
111.12 g/mol
Names and Synonyms:
Aminomethanesulfonic Acid
Methanesulfonic acid, 1-amino-
Methanesulfonic acid, amino-
1-Aminomethanesulfonic acid
(Aminomethyl)sulfonic acid
Aminomethanesulfonic acid
NSC 209983
Identifiers:
SMILES:
NCS(=O)(=O)O
InChI:
InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)
Key Properties
Melting Point
182-183 °C
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 | 111.12 g/mol | CAS Common Chemistry |
| 111.12199999999999 g/mol | RDKit | |
| 110.99901402 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=OBESRABRARNZJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C | CAS Common Chemistry |
| Name | Aminomethanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | -1.2095999999999996 | RDKit |
| Molar Refractivity | 20.602999999999998 | RDKit |
