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(2S,3S)-3-Amino-2-Methyl-4-Oxo-1-Azetidinesulfonic Acid
CAS: 80082-65-1 | C4H8N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80082-65-1
Molecular Formula:
C4H8N2O4S
Molecular Mass:
180.19 g/mol
Names and Synonyms:
(2S,3S)-3-Amino-2-Methyl-4-Oxo-1-Azetidinesulfonic Acid
1-Azetidinesulfonic acid, 3-amino-2-methyl-4-oxo-, (2S,3S)-
1-Azetidinesulfonic acid, 3-amino-2-methyl-4-oxo-, (2S-trans)-
(2S,3S)-3-Amino-2-methyl-4-oxo-1-azetidinesulfonic acid
Identifiers:
SMILES:
C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O
InChI:
InChI=1S/C4H8N2O4S/c1-2-3(5)4(7)6(2)11(8,9)10/h2-3H,5H2,1H3,(H,8,9,10)/t2-,3-/m0/s1
Key Properties
Melting Point
>230 °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 | 180.19 g/mol | CAS Common Chemistry |
| 180.185 g/mol | RDKit | |
| 180.020477736 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(C)C1N)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O4S/c1-2-3(5)4(7)6(2)11(8,9)10/h2-3H,5H2,1H3,(H,8,9,10)/t2-,3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ISUIVWNWEDIHJD-HRFVKAFMSA-N | CAS Common Chemistry |
| Melting Point | >230 °C (decomp) | CAS Common Chemistry |
| Name | (2S,3S)-3-Amino-2-methyl-4-oxo-1-azetidinesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.7 Ų | RDKit |
| LogP | -1.6527999999999992 | RDKit |
| Molar Refractivity | 35.831999999999994 | RDKit |
