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

C10H18F6O6S4 — CID 15352515

IUPAC[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(C/C=C/CS(C)(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F6O6S4/c1-23(2,21-25(17,18)9(11,12)13)7-5-6-8-24(3,4)22-26(19,20)10(14,15)16/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyAKJBCVDNYFOLIS-AATRIKPKSA-N
MW476.50 g/mol
LogP3.23
Rot. Bonds8

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

[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 15352515) has the molecular formula C10H18F6O6S4 and a molecular weight of 476.50 g/mol. Its IUPAC name is [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID15352515
Molecular FormulaC10H18F6O6S4
Molecular Weight476.50 g/mol
Exact Mass475.99
IUPAC Name[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(C/C=C/CS(C)(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F6O6S4/c1-23(2,21-25(17,18)9(11,12)13)7-5-6-8-24(3,4)22-26(19,20)10(14,15)16/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyAKJBCVDNYFOLIS-AATRIKPKSA-N
XLogP3.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.23
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

Allyl-diethylsulfonium bis(trifluoromethylsulfonyl)imide
CID 132279728
[[(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-dimethylsulfoniobut-2-enyl]-dimethylsulfanium;bis(trifluoromethanesulfonate)
CID 176443521
[Dimethyl(prop-2-enyl)-lambda4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 139974933
[Dimethyl(prop-2-enyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139974951
[Dimethyl(prop-2-enyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 139975003

Frequently Asked Questions

What is the IUPAC name of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 15352515) is [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is CS(C)(C/C=C/CS(C)(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is AKJBCVDNYFOLIS-AATRIKPKSA-N. The full InChI is InChI=1S/C10H18F6O6S4/c1-23(2,21-25(17,18)9(11,12)13)7-5-6-8-24(3,4)22-26(19,20)10(14,15)16/h5-6H,7-8H2,1-4H3/b6-5+.
What are the key properties of [[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 476.50 g/mol, XLogP of 3.23, 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]but-2-enyl]-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15352515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).