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Molecule
L-Cysteic Acid
CAS: 498-40-8 · C3H7NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 498-40-8
- Molecular Formula
- C3H7NO5S
- Molecular Mass
- 169.16 g/mol
Identifiers
CAS Registry Number
498-40-8
SMILES
N[C@@H](CS(=O)(=O)O)C(=O)O
InChI Key
XVOYSCVBGLVSOL-REOHCLBHSA-N
InChI
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Names and Synonyms
- L-Cysteic Acid Common Name
- L-Alanine, 3-sulfo- Synonym
- Alanine, 3-sulfo-, L- Synonym
- 3-Sulfo-L-alanine Synonym
- L-Cysteic acid Synonym
- Cysteinesulfonic acid Synonym
- Cysteic acid Synonym
- Cysteinesulfonate Synonym
- NSC 254030 Synonym
- (2R)-2-Amino-3-sulfopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.16 g/mol | CAS Common Chemistry |
| 169.158 g/mol | RDKit | |
| 169.151 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XVOYSCVBGLVSOL-REOHCLBHSA-N | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | L-Cysteic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 117.69000000000001 Ų | RDKit |
| 117.69 Ų | RDKit | |
| LogP | -1.7138999999999998 | RDKit |
| -1.7139 | RDKit | |
| Molar Refractivity | 32.0268 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 169.004493324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 169.16 g/mol. Edit any field — others recompute live.
