1,4-bis[(methanesulfonylsulfanyl)methyl]benzene

• ChemBase ID: 176235
• Molecular Formular: C10H14O4S4
• Molecular Mass: 326.47576
• Monoisotopic Mass: 325.97749293
• SMILES: c1c(ccc(c1)CSS(=O)(=O)C)CSS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCc1ccc(cc1)CSS(=O)(=O)C
• InChI: InChI=1S/C10H14O4S4/c1-17(11,12)15-7-9-3-5-10(6-4-9)8-16-18(2,13)14/h3-6H,7-8H2,1-2H3
• InChIKey: FJJMUASPEZRNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis[(methanesulfonylsulfanyl)methyl]benzene
• IUPAC Traditional name: 1,4-bis[(methanesulfonylsulfanyl)methyl]benzene
• Synonyms: Thio-methanesulfonic Acid S,S'-p-Phenylenedimethylene Ester; p-Xylene-α,α'-dithiol Dimethanesulfonate; α,α'-Paraxylyl Bismethanethiosulfonate

Database IDs

• CAS Number: 3948-46-7
• PubChem SID: 164232145
• PubChem CID: 5189237

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3007629
• LogD (pH = 7.4): 1.3007629
• Log P: 1.3007629
• Molar Refractivity: 78.1926 cm^3
• Polarizability: 32.353977 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMF; DMSO; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 180-182°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P193250

A sulfhydryl cross-linking reagent.