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Molecule
L-Cysteic Acid Monohydrate
CAS: 23537-25-9 · C3H9NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23537-25-9
- Molecular Formula
- C3H9NO6S
- Molecular Mass
- 187.17 g/mol
Identifiers
CAS Registry Number
23537-25-9
SMILES
N[C@@H](CS(=O)(=O)O)C(=O)O.O
InChI Key
PCPIXZZGBZWHJO-DKWTVANSSA-N
InChI
InChI=1S/C3H7NO5S.H2O/c4-2(3(5)6)1-10(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);1H2/t2-;/m0./s1
Names and Synonyms
- L-Cysteic Acid Monohydrate Common Name
- L-Alanine, 3-sulfo-, hydrate (1:1) Synonym
- Alanine, 3-sulfo-, monohydrate, L- Synonym
- L-Alanine, 3-sulfo-, monohydrate Synonym
- L-Cysteic acid monohydrate Synonym
- (R)-2-Amino-3-sulfopropanoic acid hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.17 g/mol | CAS Common Chemistry |
| 187.17299999999997 g/mol | RDKit | |
| 187.173 g/mol | RDKit | |
| 187.166 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CS(=O)(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO5S.H2O/c4-2(3(5)6)1-10(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);1H2/t2-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PCPIXZZGBZWHJO-DKWTVANSSA-N | CAS Common Chemistry |
| Name | L-Cysteic acid monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 149.19 Ų | RDKit |
| 158.92 Ų | chempirical lib | |
| LogP | -2.5385999999999997 | RDKit |
| -2.5386 | RDKit | |
| Molar Refractivity | 35.640600000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 187.015058008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 187.17 g/mol. Edit any field — others recompute live.
