[3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate

C18H24F4O3S — CID 59480826

IUPAC[3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC12CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(C=C3F)CC4)(CC1)CC2
InChIInChI=1S/C18H24F4O3S/c1-14-2-5-15(6-3-14,7-4-14)17-10-8-16(9-11-17,12-13(17)19)25-26(23,24)18(20,21)22/h12H,2-11H2,1H3
InChIKeyJIZGZWCXWZRULF-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.38
Rot. Bonds3

About [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate

[3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (PubChem CID 59480826) has the molecular formula C18H24F4O3S and a molecular weight of 396.45 g/mol. Its IUPAC name is [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
PubChem CID59480826
Molecular FormulaC18H24F4O3S
Molecular Weight396.45 g/mol
Exact Mass396.14
IUPAC Name[3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC12CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(C=C3F)CC4)(CC1)CC2
InChIInChI=1S/C18H24F4O3S/c1-14-2-5-15(6-3-14,7-4-14)17-10-8-16(9-11-17,12-13(17)19)25-26(23,24)18(20,21)22/h12H,2-11H2,1H3
InChIKeyJIZGZWCXWZRULF-UHFFFAOYSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (CID 59480826) is [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is CC12CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(C=C3F)CC4)(CC1)CC2.
What is the InChIKey of [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The InChIKey is JIZGZWCXWZRULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4O3S/c1-14-2-5-15(6-3-14,7-4-14)17-10-8-16(9-11-17,12-13(17)19)25-26(23,24)18(20,21)22/h12H,2-11H2,1H3.
What are the key properties of [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
[3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate has a molecular weight of 396.45 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 59480826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).