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133559-43-0 molecular structure
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methyl 3-(trifluoromethanesulfonyloxy)but-2-enoate

ChemBase ID: 800329
Molecular Formular: C6H7F3O5S
Molecular Mass: 248.1769896
Monoisotopic Mass: 247.99662898
SMILES and InChIs

SMILES:
C(=O)(C=C(C)OS(=O)(=O)C(F)(F)F)OC
Canonical SMILES:
COC(=O)C=C(OS(=O)(=O)C(F)(F)F)C
InChI:
InChI=1S/C6H7F3O5S/c1-4(3-5(10)13-2)14-15(11,12)6(7,8)9/h3H,1-2H3
InChIKey:
RSNDRPHGOLGQLG-UHFFFAOYSA-N

Cite this record

CBID:800329 http://www.chembase.cn/molecule-800329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(trifluoromethanesulfonyloxy)but-2-enoate
IUPAC Traditional name
methyl 3-(trifluoromethanesulfonyloxy)but-2-enoate
Synonyms
3-Trifluoromethanesulfonyloxy-but-2-enoic acid methyl ester
CAS Number
133559-43-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15787 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15787 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9083773  LogD (pH = 7.4) 1.9083773 
Log P 1.9083773  Molar Refractivity 43.0602 cm3
Polarizability 17.154896 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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