({[10-(methanesulfonylsulfanyl)decyl]sulfanyl}sulfonyl)methane

• ChemBase ID: 165488
• Molecular Formular: C12H26O4S4
• Molecular Mass: 362.59244
• Monoisotopic Mass: 362.07139331
• SMILES: S(CCCCCCCCCCSS(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCCCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C12H26O4S4/c1-19(13,14)17-11-9-7-5-3-4-6-8-10-12-18-20(2,15)16/h3-12H2,1-2H3
• InChIKey: VANCBNNGOYOQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[10-(methanesulfonylsulfanyl)decyl]sulfanyl}sulfonyl)methane
• IUPAC Traditional name: {[10-(methanesulfonylsulfanyl)decyl]sulfanylsulfonyl}methane
• Synonyms: MTS-10-MTS; 1,10-Decadiyl Bismethanethiosulfonate

Database IDs

• CAS Number: 56-02-0
• PubChem SID: 162259621
• PubChem CID: 543333

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.898272
• LogD (pH = 7.4): 2.898272
• Log P: 2.898272
• Molar Refractivity: 90.1724 cm^3
• Polarizability: 37.483475 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 91-93°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D210875

A sulfhydryl cross-linking reagent.

REFERENCES

• Loo, T.W. and Clark, D.M.: J. Biol. Chem., 276, 40, 36877 (2001)