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

C16H22F4O3S — CID 59480748

IUPAC[3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC1CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(C=C2F)CC3)CC1
InChIInChI=1S/C16H22F4O3S/c1-11-2-4-12(5-3-11)15-8-6-14(7-9-15,10-13(15)17)23-24(21,22)16(18,19)20/h10-12H,2-9H2,1H3
InChIKeyKYZJHNTXWOLQEH-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.85
Rot. Bonds3

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

[3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (PubChem CID 59480748) has the molecular formula C16H22F4O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is [3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
PubChem CID59480748
Molecular FormulaC16H22F4O3S
Molecular Weight370.41 g/mol
Exact Mass370.12
IUPAC Name[3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
SMILESCC1CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(C=C2F)CC3)CC1
InChIInChI=1S/C16H22F4O3S/c1-11-2-4-12(5-3-11)15-8-6-14(7-9-15,10-13(15)17)23-24(21,22)16(18,19)20/h10-12H,2-9H2,1H3
InChIKeyKYZJHNTXWOLQEH-UHFFFAOYSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.85
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-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (CID 59480748) is [3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is CC1CCC(C23CCC(OS(=O)(=O)C(F)(F)F)(C=C2F)CC3)CC1.
What is the InChIKey of [3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The InChIKey is KYZJHNTXWOLQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4O3S/c1-11-2-4-12(5-3-11)15-8-6-14(7-9-15,10-13(15)17)23-24(21,22)16(18,19)20/h10-12H,2-9H2,1H3.
What are the key properties of [3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
[3-fluoro-4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate has a molecular weight of 370.41 g/mol, XLogP of 4.85, 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-methylcyclohexyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 59480748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).