[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate

C22H32F4O3S — CID 59481020

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

[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (PubChem CID 59481020) has the molecular formula C22H32F4O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is [3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
• PubChem CID: 59481020
• Molecular Formula: C22H32F4O3S
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.20
• IUPAC Name: [3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
• SMILES: CC1CCC(C2CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(C=C3F)CC4)CC2)CC1
• InChI: InChI=1S/C22H32F4O3S/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21-12-10-20(11-13-21,14-19(21)23)29-30(27,28)22(24,25)26/h14-18H,2-13H2,1H3
• InChIKey: RYQBXUMRVYFVEJ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	6.65
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-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?

The IUPAC name of [3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (CID 59481020) is [3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.

What is the SMILES notation for [3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?

The canonical SMILES for [3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is CC1CCC(C2CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(C=C3F)CC4)CC2)CC1.

What is the InChIKey of [3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?

The InChIKey is RYQBXUMRVYFVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F4O3S/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21-12-10-20(11-13-21,14-19(21)23)29-30(27,28)22(24,25)26/h14-18H,2-13H2,1H3.

What are the key properties of [3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?

[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate has a molecular weight of 452.55 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 59481020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).