[1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate

C15H24F6O6S4 — CID 134927516

IUPAC[1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate
SMILESC/C(=C\CS1(OS(=O)(=O)C(F)(F)F)CCCC1)CS1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C15H24F6O6S4/c1-13(12-29(9-4-5-10-29)27-31(24,25)15(19,20)21)6-11-28(7-2-3-8-28)26-30(22,23)14(16,17)18/h6H,2-5,7-12H2,1H3/b13-6+
InChIKeyFUHWXLFGYVVHMV-AWNIVKPZSA-N
MW542.61 g/mol
LogP4.69
Rot. Bonds8

About [1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate

[1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate (PubChem CID 134927516) has the molecular formula C15H24F6O6S4 and a molecular weight of 542.61 g/mol. Its IUPAC name is [1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate
PubChem CID134927516
Molecular FormulaC15H24F6O6S4
Molecular Weight542.61 g/mol
Exact Mass542.04
IUPAC Name[1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate
SMILESC/C(=C\CS1(OS(=O)(=O)C(F)(F)F)CCCC1)CS1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C15H24F6O6S4/c1-13(12-29(9-4-5-10-29)27-31(24,25)15(19,20)21)6-11-28(7-2-3-8-28)26-30(22,23)14(16,17)18/h6H,2-5,7-12H2,1H3/b13-6+
InChIKeyFUHWXLFGYVVHMV-AWNIVKPZSA-N
XLogP4.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.69
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

[1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate
CID 134925810
[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
1-[(E)-2-methyl-4-(thiolan-1-ium-1-yl)but-2-enyl]thiolan-1-ium;bis(trifluoromethanesulfonate)
CID 176443699
1-[(E)-2,3-dimethyl-4-(thiolan-1-ium-1-yl)but-2-enyl]thiolan-1-ium;bis(trifluoromethanesulfonate)
CID 176443700
1-[(E)-4-(thiolan-1-ium-1-yl)but-2-enyl]thiolan-1-ium;bis(trifluoromethanesulfonate)
CID 176443702
1-(3-Methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate
CID 87981396
Fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate
CID 87981397

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate (CID 134927516) is [1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate is C/C(=C\CS1(OS(=O)(=O)C(F)(F)F)CCCC1)CS1(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of [1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is FUHWXLFGYVVHMV-AWNIVKPZSA-N. The full InChI is InChI=1S/C15H24F6O6S4/c1-13(12-29(9-4-5-10-29)27-31(24,25)15(19,20)21)6-11-28(7-2-3-8-28)26-30(22,23)14(16,17)18/h6H,2-5,7-12H2,1H3/b13-6+.
What are the key properties of [1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
[1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 542.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-methyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134927516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).