[(methanesulfonylsulfanyl)methyl]benzene

• ChemBase ID: 92130
• Molecular Formular: C8H10O2S2
• Molecular Mass: 202.2938
• Monoisotopic Mass: 202.01222156
• SMILES: S(Cc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCc1ccccc1
• InChI: InChI=1S/C8H10O2S2/c1-12(9,10)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: ULGDVKCUYZRBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(methanesulfonylsulfanyl)methyl]benzene
• IUPAC Traditional name: [(methanesulfonylsulfanyl)methyl]benzene
• Synonyms: Methanesulfonothioic Acid S-(Phenylmethyl)ester; Thio Methanesulfonic Acid S-Benzyl Ester; Benzyl Methanethiosulfonate; Benzyl methanethiosulphonate

Database IDs

• CAS Number: 7559-62-8
• MDL Number: MFCD01320374
• PubChem SID: 162078828
• PubChem CID: 2735488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6370044
• LogD (pH = 7.4): 1.6370044
• Log P: 1.6370044
• Molar Refractivity: 52.1253 cm^3
• Polarizability: 21.315493 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Acetone; Chloroform; Dichloromethane; Ethanol; Ether
• Apperance: White Solid
• Melting Point: 37-39°C; 40-42°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Apollo Scientific Ltd - OR8550T

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

Toronto Research Chemicals - B285500

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.

REFERENCES

• Kuner, T., et al.: Neuron, 17, 343 (1996)
• Yang, N., et al.: Neuron, 16, 113 (1996)
• Chahine, M., et al.: Biochem. Biophysical Res. Commun., 233, 606 (1996)
• Li, R., et al.: Circ. Res., 85, 88 (1999)