[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

C12H22F6O6S4 — CID 134927677

IUPAC[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC/C(CS(C)(C)OS(=O)(=O)C(F)(F)F)=C(/C)CS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H22F6O6S4/c1-9(7-25(3,4)23-27(19,20)11(13,14)15)10(2)8-26(5,6)24-28(21,22)12(16,17)18/h7-8H2,1-6H3/b10-9+
InChIKeyQEVOPRONIJVBRJ-MDZDMXLPSA-N
MW504.56 g/mol
LogP4.01
Rot. Bonds8

About [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134927677) has the molecular formula C12H22F6O6S4 and a molecular weight of 504.56 g/mol. Its IUPAC name is [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134927677
Molecular FormulaC12H22F6O6S4
Molecular Weight504.56 g/mol
Exact Mass504.02
IUPAC Name[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC/C(CS(C)(C)OS(=O)(=O)C(F)(F)F)=C(/C)CS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H22F6O6S4/c1-9(7-25(3,4)23-27(19,20)11(13,14)15)10(2)8-26(5,6)24-28(21,22)12(16,17)18/h7-8H2,1-6H3/b10-9+
InChIKeyQEVOPRONIJVBRJ-MDZDMXLPSA-N
XLogP4.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate
CID 134927517
[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134928725
[(E)-4-dimethylsulfonio-2-methylbut-2-enyl]-dimethylsulfanium;bis(trifluoromethanesulfonate)
CID 176443519
[(E)-4-dimethylsulfonio-2,3-dimethylbut-2-enyl]-dimethylsulfanium;bis(trifluoromethanesulfonate)
CID 176443520
1-[(E)-2,3-dimethyl-4-(thiolan-1-ium-1-yl)but-2-enyl]thiolan-1-ium;bis(trifluoromethanesulfonate)
CID 176443700

Frequently Asked Questions

What is the IUPAC name of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 134927677) is [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is C/C(CS(C)(C)OS(=O)(=O)C(F)(F)F)=C(/C)CS(C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is QEVOPRONIJVBRJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22F6O6S4/c1-9(7-25(3,4)23-27(19,20)11(13,14)15)10(2)8-26(5,6)24-28(21,22)12(16,17)18/h7-8H2,1-6H3/b10-9+.
What are the key properties of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 504.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134927677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).