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16215-14-8 molecular structure
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3-methanesulfonylprop-1-ene

ChemBase ID: 143651
Molecular Formular: C4H8O2S
Molecular Mass: 120.17012
Monoisotopic Mass: 120.0245005
SMILES and InChIs

SMILES:
CS(=O)(=O)CC=C
Canonical SMILES:
C=CCS(=O)(=O)C
InChI:
InChI=1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3
InChIKey:
WOPDMJYIAAXDMN-UHFFFAOYSA-N

Cite this record

CBID:143651 http://www.chembase.cn/molecule-143651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methanesulfonylprop-1-ene
IUPAC Traditional name
3-methanesulfonylprop-1-ene
Synonyms
MAS
3-(Methylsulfonyl)-1-propene
Allyl methyl sulfone
3-(甲磺酰基)-1-丙烯
烯丙基二甲基砜
CAS Number
16215-14-8
MDL Number
MFCD16295422
PubChem SID
162237868
PubChem CID
140048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
718203 external link Add to cart Please log in.
Data Source Data ID
PubChem 140048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 12.054784 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 16.863249  H Acceptors
H Donor LogD (pH = 5.5) -0.4175327 
LogD (pH = 7.4) -0.4175327  Log P -0.4175327 
Molar Refractivity 29.6127 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.171 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.472 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
43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C4H8O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 718203 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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