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

C22H32F4O3S — CID 59481020

IUPAC[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC1CCC(C2CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(C=C3F)CC4)CC2)CC1
InChIInChI=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
InChIKeyRYQBXUMRVYFVEJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.65
Rot. Bonds4

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 CID59481020
Molecular FormulaC22H32F4O3S
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC1CCC(C2CCC(C34CCC(OS(=O)(=O)C(F)(F)F)(C=C3F)CC4)CC2)CC1
InChIInChI=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
InChIKeyRYQBXUMRVYFVEJ-UHFFFAOYSA-N
XLogP6.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.65
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'}

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

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Related Compounds

CID 59480682
CID 59480682
CID 59480733
CID 59480733
CID 59480748
CID 59480748
CID 59480826
CID 59480826
CID 59480851
CID 59480851
CID 59480887
CID 59480887
CID 59480977
CID 59480977
CID 59480996
CID 59480996
CID 59481000
CID 59481000
CID 59481022
CID 59481022
CID 59481108
CID 59481108
CID 88566530
CID 88566530

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).