1-(methanesulfonylsulfanyl)triacontane

• ChemBase ID: 178870
• Molecular Formular: C31H64O2S2
• Molecular Mass: 532.96866
• Monoisotopic Mass: 532.43477329
• SMILES: S(S(=O)(=O)C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C31H64O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-35(2,32)33/h3-31H2,1-2H3
• InChIKey: XFCGOGRLHYINGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methanesulfonylsulfanyl)triacontane
• IUPAC Traditional name: 1-(methanesulfonylsulfanyl)triacontane
• Synonyms: 1-Triacontyl Methanethiosulfonate

Database IDs

• CAS Number: 887407-63-8
• PubChem SID: 164234780
• PubChem CID: 4071441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.795216
• LogD (pH = 7.4): 12.795216
• Log P: 12.795216
• Molar Refractivity: 161.0123 cm^3
• Polarizability: 65.1769 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Ether; Hexane
• Apperance: White Solid
• Melting Point: 76-78°C

Safety Information

• Storage Warning: Moisture Sensitive

DETAILS

Toronto Research Chemicals - T767065

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.