sodium 3-(methanesulfonylsulfanyl)propane-1-sulfonate

• ChemBase ID: 177819
• Molecular Formular: C4H9NaO5S3
• Molecular Mass: 256.29603
• Monoisotopic Mass: 255.95098067
• SMILES: CS(=O)(=O)SCCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)CCCSS(=O)(=O)C.[Na+]
• InChI: InChI=1S/C4H10O5S3.Na/c1-11(5,6)10-3-2-4-12(7,8)9;/h2-4H2,1H3,(H,7,8,9);/q;+1/p-1
• InChIKey: LGHQLUHXTDVYKX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(methanesulfonylsulfanyl)propane-1-sulfonate
• IUPAC Traditional name: sodium 3-(methanesulfonylsulfanyl)propane-1-sulfonate
• Synonyms: MTSPS; Sodium (3-Sulfonatopropyl) Methanethiosulfonate

Database IDs

• CAS Number: 385398-83-4
• PubChem SID: 164233729
• PubChem CID: 5154240

CALCULATED PROPERTIES

• Acid pKa: -1.540882
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.3836079
• LogD (pH = 7.4): -3.383617
• Log P: -1.0072184
• Molar Refractivity: 45.9427 cm^3
• Polarizability: 20.162886 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 212-216°C dec.

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Moisture Sensitive: Desiccate

DETAILS

Toronto Research Chemicals - S673000

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

• Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
• Yang, N. et al.: Neuron, 16, 113 (1993)
• Kuner, T. et al.: Neuron, 17, 343 (1993)
• Holmgren, M. et al: Neuropharmacology, 35, 797 (1993)
• Chahine, M. et al.: Biochemical & Biophysical Res. Commun., 233