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

C11H20F6O6S4 — CID 134928725

IUPAC[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC/C(=C\CS(C)(C)OS(=O)(=O)C(F)(F)F)CS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H20F6O6S4/c1-9(8-25(4,5)23-27(20,21)11(15,16)17)6-7-24(2,3)22-26(18,19)10(12,13)14/h6H,7-8H2,1-5H3/b9-6+
InChIKeyVMWNIFPVHFKUGM-RMKNXTFCSA-N
MW490.53 g/mol
LogP3.62
Rot. Bonds8

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

[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134928725) has the molecular formula C11H20F6O6S4 and a molecular weight of 490.53 g/mol. Its IUPAC name is [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134928725
Molecular FormulaC11H20F6O6S4
Molecular Weight490.53 g/mol
Exact Mass490.00
IUPAC Name[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC/C(=C\CS(C)(C)OS(=O)(=O)C(F)(F)F)CS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H20F6O6S4/c1-9(8-25(4,5)23-27(20,21)11(15,16)17)6-7-24(2,3)22-26(18,19)10(12,13)14/h6H,7-8H2,1-5H3/b9-6+
InChIKeyVMWNIFPVHFKUGM-RMKNXTFCSA-N
XLogP3.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.62
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'}

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Related Compounds

[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]but-2-enyl]-dimethyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 15352515
[1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate
CID 134927516
[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]-2,3-dimethylbut-2-enyl]-dimethyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134927677
[(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
[(E)-4-dimethylsulfoniobut-2-enyl]-dimethylsulfanium;bis(trifluoromethanesulfonate)
CID 176443521
1-[(E)-2-methyl-4-(thiolan-1-ium-1-yl)but-2-enyl]thiolan-1-ium;bis(trifluoromethanesulfonate)
CID 176443699
Perfluorobutyl 3-methyl-2-butenyl sulphone
CID 12905479
1-(3-Methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate
CID 87981396
Diethyl(2-methylprop-2-enyl)sulfanium;trifluoromethanesulfonate
CID 160570921

Frequently Asked Questions

What is the IUPAC name of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 134928725) is [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is C/C(=C\CS(C)(C)OS(=O)(=O)C(F)(F)F)CS(C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is VMWNIFPVHFKUGM-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H20F6O6S4/c1-9(8-25(4,5)23-27(20,21)11(15,16)17)6-7-24(2,3)22-26(18,19)10(12,13)14/h6H,7-8H2,1-5H3/b9-6+.
What are the key properties of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 490.53 g/mol, XLogP of 3.62, 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]-3-methylbut-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134928725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).