{[(1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecan-15-yl)sulfanyl]sulfonyl}methane

• ChemBase ID: 178305
• Molecular Formular: C12H26O8S4
• Molecular Mass: 426.59004
• Monoisotopic Mass: 426.05105179
• SMILES: S(=O)(=O)(SCCOCCOCCOCCOCCSS(=O)(=O)C)C
• Canonical SMILES: CS(=O)(=O)SCCOCCOCCOCCOCCSS(=O)(=O)C
• InChI: InChI=1S/C12H26O8S4/c1-23(13,14)21-11-9-19-7-5-17-3-4-18-6-8-20-10-12-22-24(2,15)16/h3-12H2,1-2H3
• InChIKey: IBCDVGYSLUCRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecan-15-yl)sulfanyl]sulfonyl}methane
• IUPAC Traditional name: [(1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecan-15-yl)sulfanylsulfonyl]methane
• Synonyms: Methanesulfonothioic Acid S,S'-3,6,9,12-Tetraoxatetradecane-1,14-diyl Ester; 3,6,9,12-Tetraoxatetradecane-1,14-diyl-bis-methanethiosulfonate

Database IDs

• CAS Number: 212262-08-3
• PubChem SID: 164234215
• PubChem CID: 4572134

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.99176747
• LogD (pH = 7.4): -0.9917674
• Log P: -0.9917674
• Molar Refractivity: 97.4512 cm^3
• Polarizability: 40.436153 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: Clear Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Moisture Sensitive

DETAILS

Toronto Research Chemicals - T306250

A sulfhydryl cross-linking reagent. Site specific drug delivery aminobenzoate methanethiosulfonate.

REFERENCES

• La Verne, D., et al.: J. Pharm. Sci., 65, 1692 (1976)
• Loo, T.W. and Clark, D.M.: J. Biol. Chem., 276, 40, 36877 (1976)