({[8-(methanesulfonylsulfanyl)octyl]sulfanyl}sulfonyl)methane

• ChemBase ID: 175766
• Molecular Formular: C10H22O4S4
• Molecular Mass: 334.53928
• Monoisotopic Mass: 334.04009318
• SMILES: S(CCCCCCCCSS(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C10H22O4S4/c1-17(11,12)15-9-7-5-3-4-6-8-10-16-18(2,13)14/h3-10H2,1-2H3
• InChIKey: QJELQMUTDNOWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[8-(methanesulfonylsulfanyl)octyl]sulfanyl}sulfonyl)methane
• IUPAC Traditional name: {[8-(methanesulfonylsulfanyl)octyl]sulfanylsulfonyl}methane
• Synonyms: MTS-8-MTS; Methanesulfonothioic acid, S,S'-1,8-octanediyl ester; Methanesulfonic acid, thio-, S,S'-octamethylene ester; 1,8-Octadiyl Bismethanethiosulfonate

Database IDs

• CAS Number: 4356-71-2
• PubChem SID: 164231676
• PubChem CID: 352547

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0091345
• LogD (pH = 7.4): 2.0091345
• Log P: 2.0091345
• Molar Refractivity: 80.9704 cm^3
• Polarizability: 33.81862 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; DMSO
• Apperance: White Crystalline Solid
• Melting Point: 82-84°C

Safety Information

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

DETAILS

Toronto Research Chemicals - O235850

A sulfhydryl cross-linking reagent.

REFERENCES

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