(methanesulfonylsulfanyl)benzene

• ChemBase ID: 176594
• Molecular Formular: C7H8O2S2
• Molecular Mass: 188.26722
• Monoisotopic Mass: 187.9965715
• SMILES: c1ccccc1SS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)Sc1ccccc1
• InChI: InChI=1S/C7H8O2S2/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: CCUZKOLVVYXTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methanesulfonylsulfanyl)benzene
• IUPAC Traditional name: (methanesulfonylsulfanyl)benzene
• Synonyms: Ph-MTS; S-Phenyl Methanethiosulfonate; Phenylmethanethiosulfonate

Database IDs

• CAS Number: 1197-26-8
• PubChem SID: 164232504
• PubChem CID: 485594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5501001
• LogD (pH = 7.4): 1.5501001
• Log P: 1.5501001
• Molar Refractivity: 45.197 cm^3
• Polarizability: 19.425184 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 86-88°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P335675

Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABA receptor channel and of lactose permease.