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

C14H22F6O6S4 — CID 134925810

IUPAC[1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C/C=C/CS2(OS(=O)(=O)C(F)(F)F)CCCC2)CCCC1)C(F)(F)F
InChIInChI=1S/C14H22F6O6S4/c15-13(16,17)29(21,22)25-27(7-1-2-8-27)11-5-6-12-28(9-3-4-10-28)26-30(23,24)14(18,19)20/h5-6H,1-4,7-12H2/b6-5+
InChIKeyCVHAIQXHRZCOSM-AATRIKPKSA-N
MW528.58 g/mol
LogP4.30
Rot. Bonds8

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

[1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate (PubChem CID 134925810) has the molecular formula C14H22F6O6S4 and a molecular weight of 528.58 g/mol. Its IUPAC name is [1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate
PubChem CID134925810
Molecular FormulaC14H22F6O6S4
Molecular Weight528.58 g/mol
Exact Mass528.02
IUPAC Name[1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C/C=C/CS2(OS(=O)(=O)C(F)(F)F)CCCC2)CCCC1)C(F)(F)F
InChIInChI=1S/C14H22F6O6S4/c15-13(16,17)29(21,22)25-27(7-1-2-8-27)11-5-6-12-28(9-3-4-10-28)26-30(23,24)14(18,19)20/h5-6H,1-4,7-12H2/b6-5+
InChIKeyCVHAIQXHRZCOSM-AATRIKPKSA-N
XLogP4.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate (CID 134925810) is [1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate is O=S(=O)(OS1(C/C=C/CS2(OS(=O)(=O)C(F)(F)F)CCCC2)CCCC1)C(F)(F)F.
What is the InChIKey of [1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is CVHAIQXHRZCOSM-AATRIKPKSA-N. The full InChI is InChI=1S/C14H22F6O6S4/c15-13(16,17)29(21,22)25-27(7-1-2-8-27)11-5-6-12-28(9-3-4-10-28)26-30(23,24)14(18,19)20/h5-6H,1-4,7-12H2/b6-5+.
What are the key properties of [1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
[1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 528.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134925810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).