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5000-46-4 molecular structure
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1-methanesulfonylpropan-2-one

ChemBase ID: 8302
Molecular Formular: C4H8O3S
Molecular Mass: 136.16952
Monoisotopic Mass: 136.01941512
SMILES and InChIs

SMILES:
S(=O)(=O)(CC(=O)C)C
Canonical SMILES:
CC(=O)CS(=O)(=O)C
InChI:
InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3
InChIKey:
NWEYGXQKFVGUFR-UHFFFAOYSA-N

Cite this record

CBID:8302 http://www.chembase.cn/molecule-8302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methanesulfonylpropan-2-one
IUPAC Traditional name
1-methanesulfonylpropan-2-one
Synonyms
Methylsulfonylacetone
1-(Methylsulfonyl)-2-propanone
NSC 35395
Methanesulfonylacetone
Methanesulfonylacetone
1-Methylsulfonyl-2-propanone
Methylsulfonylacetone
1-methanesulfonylpropan-2-one
甲磺酰乙酮
CAS Number
5000-46-4
EC Number
225-665-6
MDL Number
MFCD00014745
Beilstein Number
1754113
PubChem SID
160971609
24878779
PubChem CID
78695

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.488521  H Acceptors
H Donor LogD (pH = 5.5) -1.0368398 
LogD (pH = 7.4) -1.0403181  Log P -1.0367953 
Molar Refractivity 29.9197 cm3 Polarizability 12.45005 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47-52°C expand Show data source
48-52 °C(lit.) expand Show data source
49 - 51°C expand Show data source
54°C expand Show data source
Hydrophobicity(logP)
-1.339 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C(O)CH2SO2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216746 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 544639 external link
Packaging
10 g in glass bottle
Application
Reactant for:
• Stereoselective preparation of chiral cyclic ketones1
• Preparation of poly-substituted pyridines2
• Multicomponent cyclocondensation with aldehydes and aminoazoles3
• Gold-catalyzed Friedlander cyclocondensation reaction4
• Radical homoallylation reactions5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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