[1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate

C5H2F8O3S — CID 10685163

IUPAC[1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate
SMILESC=C(C(F)(F)F)C(F)(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H2F8O3S/c1-2(3(6,7)8)4(9,10)16-17(14,15)5(11,12)13/h1H2
InChIKeyBWPZLWWKFWMJNK-UHFFFAOYSA-N
MW294.12 g/mol
LogP2.56
Rot. Bonds3

About [1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate

[1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate (PubChem CID 10685163) has the molecular formula C5H2F8O3S and a molecular weight of 294.12 g/mol. Its IUPAC name is [1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate
PubChem CID10685163
Molecular FormulaC5H2F8O3S
Molecular Weight294.12 g/mol
Exact Mass293.96
IUPAC Name[1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate
SMILESC=C(C(F)(F)F)C(F)(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H2F8O3S/c1-2(3(6,7)8)4(9,10)16-17(14,15)5(11,12)13/h1H2
InChIKeyBWPZLWWKFWMJNK-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.12
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[difluoro(fluorosulfonyloxy)methyl]-3,3-difluoro-3-fluorosulfonyloxyprop-1-ene
CID 10471472
tert-butyl trifluoromethanesulfonate;copper
CID 175096484
1-fluoroethenyl trifluoromethanesulfonate
CID 87156219
(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate
CID 86615366
2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid
CID 19427720
(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1,1-dihydroxyheptyl) trifluoromethanesulfonate
CID 139713803
[chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate
CID 140514864
[2-fluoro-1-hydroxy-1-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] trifluoromethanesulfonate
CID 174345703
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate
CID 135085502
methoxy trifluoromethanesulfonate
CID 87224753

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate (CID 10685163) is [1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate is C=C(C(F)(F)F)C(F)(F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate?
The InChIKey is BWPZLWWKFWMJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F8O3S/c1-2(3(6,7)8)4(9,10)16-17(14,15)5(11,12)13/h1H2.
What are the key properties of [1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate?
[1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate has a molecular weight of 294.12 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-2-(trifluoromethyl)prop-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 10685163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).