1-(methanesulfonylsulfanyl)hexatriacontane

• ChemBase ID: 169961
• Molecular Formular: C37H76O2S2
• Molecular Mass: 617.12814
• Monoisotopic Mass: 616.52867367
• SMILES: CS(=O)(=O)SCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C37H76O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-40-41(2,38)39/h3-37H2,1-2H3
• InChIKey: AYGYFESGGGAWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methanesulfonylsulfanyl)hexatriacontane
• IUPAC Traditional name: 1-(methanesulfonylsulfanyl)hexatriacontane
• Synonyms: Hexatriacontyl Methanethiosulfonate

Database IDs

• CAS Number: 887406-39-5
• PubChem SID: 162264093
• PubChem CID: 4138275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 15.462627
• LogD (pH = 7.4): 15.462627
• Log P: 15.462627
• Molar Refractivity: 188.6183 cm^3
• Polarizability: 76.25235 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H294775

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. Useful for mapping the pore-lining regions of the ryanodine receptor.