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2181-44-4 molecular structure
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trimethylsulfanium methyl sulfate

ChemBase ID: 149897
Molecular Formular: C4H12O4S2
Molecular Mass: 188.26568
Monoisotopic Mass: 188.01770086
SMILES and InChIs

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

Cite this record

CBID:149897 http://www.chembase.cn/molecule-149897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethylsulfanium methyl sulfate
IUPAC Traditional name
trimethylsulfonium methyl sulfate(1-)
Synonyms
Trimethylsulfonium methyl sulfate
三甲基甲基硫酸硫
CAS Number
2181-44-4
MDL Number
MFCD00012205
PubChem SID
162244059
24858131
PubChem CID
2760871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
303593 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.3668854  H Acceptors
H Donor LogD (pH = 5.5) -2.8399887 
LogD (pH = 7.4) -2.8399901  Log P -0.4635913 
Molar Refractivity 17.1314 cm3 Polarizability 8.106632 Å3
Polar Surface Area 66.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-94 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)3S(OSO3CH3) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 303593 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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