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Molecule
Aminomethanesulfonic Acid
CAS: 13881-91-9 · CH5NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13881-91-9
- Molecular Formula
- CH5NO3S
- Molecular Mass
- 111.12 g/mol
Identifiers
CAS Registry Number
13881-91-9
SMILES
NCS(=O)(=O)O
InChI Key
OBESRABRARNZJB-UHFFFAOYSA-N
InChI
InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)
Names and Synonyms
- Aminomethanesulfonic Acid Common Name
- Methanesulfonic acid, 1-amino- Synonym
- Methanesulfonic acid, amino- Synonym
- 1-Aminomethanesulfonic acid Synonym
- (Aminomethyl)sulfonic acid Synonym
- Aminomethanesulfonic acid Synonym
- NSC 209983 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.12 g/mol | CAS Common Chemistry |
| 111.12199999999999 g/mol | RDKit | |
| 111.122 g/mol | RDKit | |
| 111.115 g/mol | chempirical lib | |
| 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 |
| -1.2096 | RDKit | |
| Molar Refractivity | 20.602999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 110.99901402 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 111.12 g/mol. Edit any field — others recompute live.
