sodium 2-(methanesulfonylsulfanyl)ethane-1-sulfonate

• ChemBase ID: 177817
• Molecular Formular: C3H7NaO5S3
• Molecular Mass: 242.26945
• Monoisotopic Mass: 241.93533061
• SMILES: S(=O)(=O)(CCSS(=O)(=O)C)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)CCSS(=O)(=O)C.[Na+]
• InChI: InChI=1S/C3H8O5S3.Na/c1-10(4,5)9-2-3-11(6,7)8;/h2-3H2,1H3,(H,6,7,8);/q;+1/p-1
• InChIKey: NZSYKLNULKPWIX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(methanesulfonylsulfanyl)ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-(methanesulfonylsulfanyl)ethanesulfonate
• Synonyms: 2-[(Methylsulfonyl)thio]ethanesulfonic Acid Sodium Salt; MTSES; Sodium (2-Sulfonatoethyl)methanethiosulfonate

Database IDs

• CAS Number: 184644-83-5
• PubChem SID: 164233727
• PubChem CID: 3509088

CALCULATED PROPERTIES

• Acid pKa: -1.6914948
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.6722717
• LogD (pH = 7.4): -3.6722782
• Log P: -1.2958795
• Molar Refractivity: 41.1877 cm^3
• Polarizability: 18.360703 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Hot Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 200-203°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Moisture Sensitive: Desiccate

DETAILS

Toronto Research Chemicals - S672000

Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABAA receptor channel and of lactose permease.

REFERENCES

• Dunten, R.L., et al.: Biochem., 32, 3139 (1993)
• Yang, N. et al.: Neuron, 16, 113 (1993)
• Holmgren, M., et al: Neuropharmacology, 35, 797 (1993)
• Chahine, M., et al.: Biochem. Bio. Res. Commun., 233, 606 (1993)
• Ehrlich, B.E., et al.: J. Gen. Physiol., 1