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

C18H23F5O3S — CID 59481108

IUPAC[2,3-difluoro-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)(CC3)C(F)=C4F)(CC1)CC2
InChIInChI=1S/C18H23F5O3S/c1-14-2-5-15(6-3-14,7-4-14)16-8-10-17(11-9-16,13(20)12(16)19)26-27(24,25)18(21,22)23/h2-11H2,1H3
InChIKeyOUYWGRKDWFECSR-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.68
Rot. Bonds3

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

[2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (PubChem CID 59481108) has the molecular formula C18H23F5O3S and a molecular weight of 414.44 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
PubChem CID59481108
Molecular FormulaC18H23F5O3S
Molecular Weight414.44 g/mol
Exact Mass414.13
IUPAC Name[2,3-difluoro-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)(CC3)C(F)=C4F)(CC1)CC2
InChIInChI=1S/C18H23F5O3S/c1-14-2-5-15(6-3-14,7-4-14)16-8-10-17(11-9-16,13(20)12(16)19)26-27(24,25)18(21,22)23/h2-11H2,1H3
InChIKeyOUYWGRKDWFECSR-UHFFFAOYSA-N
XLogP5.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.68
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 [2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (CID 59481108) is [2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [2,3-difluoro-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)(CC3)C(F)=C4F)(CC1)CC2.
What is the InChIKey of [2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The InChIKey is OUYWGRKDWFECSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O3S/c1-14-2-5-15(6-3-14,7-4-14)16-8-10-17(11-9-16,13(20)12(16)19)26-27(24,25)18(21,22)23/h2-11H2,1H3.
What are the key properties of [2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
[2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate has a molecular weight of 414.44 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(4-methyl-1-bicyclo[2.2.2]octanyl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 59481108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).