hydrate [(2-azaniumyl-2-carboxyethyl)sulfanyl]sulfonate

• ChemBase ID: 165322
• Molecular Formular: C3H9NO6S2
• Molecular Mass: 219.23666
• Monoisotopic Mass: 218.98712901
• SMILES: C(=O)(C([NH3+])CSS(=O)(=O)[O-])O.O
• Canonical SMILES: OC(=O)C(CSS(=O)(=O)[O-])[NH3+].O
• InChI: InChI=1S/C3H7NO5S2.H2O/c4-2(3(5)6)1-10-11(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);1H2
• InChIKey: FRQOZJPRMBMFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate [(2-azaniumyl-2-carboxyethyl)sulfanyl]sulfonate
• IUPAC Traditional name: hydrate (2-ammonio-2-carboxyethyl)sulfanylsulfonate
• Synonyms: Cysteine-S-sulfate, Monohydrate

Database IDs

• CAS Number: 210110-94-4
• PubChem SID: 162259455
• PubChem CID: 71315147

CALCULATED PROPERTIES

• Acid pKa: -1.8719925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.8646483
• LogD (pH = 7.4): -5.952627
• Log P: -2.3483515
• Molar Refractivity: 48.8132 cm^3
• Polarizability: 16.205334 Å^3
• Polar Surface Area: 122.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 184-185°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C997200

An amino acid derivative with neuropathological interest. An NMDA receptor ligand.

REFERENCES

• Olverman, H.J., et al.: Neuroscience, 26, 17 (1988)