[2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate

C16H19F7O3S — CID 59480733

IUPAC[2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
SMILESCC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(CC2)C(F)(F)C3(F)F)CC1
InChIInChI=1S/C16H19F7O3S/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12,15(19,20)14(12,17)18)26-27(24,25)16(21,22)23/h2,11H,3-9H2,1H3
InChIKeyJOUJEUPAMVCLCT-UHFFFAOYSA-N
MW424.38 g/mol
LogP5.18
Rot. Bonds3

About [2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate

[2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate (PubChem CID 59480733) has the molecular formula C16H19F7O3S and a molecular weight of 424.38 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
PubChem CID59480733
Molecular FormulaC16H19F7O3S
Molecular Weight424.38 g/mol
Exact Mass424.09
IUPAC Name[2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
SMILESCC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(CC2)C(F)(F)C3(F)F)CC1
InChIInChI=1S/C16H19F7O3S/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12,15(19,20)14(12,17)18)26-27(24,25)16(21,22)23/h2,11H,3-9H2,1H3
InChIKeyJOUJEUPAMVCLCT-UHFFFAOYSA-N
XLogP5.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
The IUPAC name of [2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate (CID 59480733) is [2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate is CC1=CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(CC2)C(F)(F)C3(F)F)CC1.
What is the InChIKey of [2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
The InChIKey is JOUJEUPAMVCLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F7O3S/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12,15(19,20)14(12,17)18)26-27(24,25)16(21,22)23/h2,11H,3-9H2,1H3.
What are the key properties of [2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
[2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate has a molecular weight of 424.38 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3-tetrafluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate is sourced from PubChem (CID 59480733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).