trimethylsulfanium methyl sulfate

• ChemBase ID: 149897
• Molecular Formular: C4H12O4S2
• Molecular Mass: 188.26568
• Monoisotopic Mass: 188.01770086
• SMILES: COS(=O)(=O)[O-].C[S+](C)C
• Canonical SMILES: C[S+](C)C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C3H9S.CH4O4S/c1-4(2)3;1-5-6(2,3)4/h1-3H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: ANXKZXRDXAZQJT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsulfanium methyl sulfate
• IUPAC Traditional name: trimethylsulfonium methyl sulfate(1-)
• Synonyms: Trimethylsulfonium methyl sulfate; 三甲基甲基硫酸硫

Database IDs

• CAS Number: 2181-44-4
• MDL Number: MFCD00012205
• PubChem SID: 162244059; 24858131
• PubChem CID: 2760871

CALCULATED PROPERTIES

• Acid pKa: -2.3668854
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8399887
• LogD (pH = 7.4): -2.8399901
• Log P: -0.4635913
• Molar Refractivity: 17.1314 cm^3
• Polarizability: 8.106632 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)3S(OSO3CH3)

DETAILS

Sigma Aldrich - 303593

Packaging
25 g in poly bottle
5 g in glass bottle
Application
Useful reagent for the methylenation of aldehydes and ketones to form epoxides.1