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

C18H24F4O3S — CID 59480826

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 CID: 59480826
• Molecular Formula: C18H24F4O3S
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.14
• IUPAC Name: [3-fluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
• SMILES: CC12CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(C=C3F)CC4)(CC1)CC2
• InChI: 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
• InChIKey: JIZGZWCXWZRULF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).