2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate

C8H9F3O3S — CID 71419060

IUPAC2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C8H9F3O3S/c9-8(10,11)15(12,13)14-7-4-5-1-2-6(7)3-5/h4-6H,1-3H2
InChIKeyOWLCYYMXOGPJJF-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.17
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate

2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate (PubChem CID 71419060) has the molecular formula C8H9F3O3S and a molecular weight of 242.22 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate
PubChem CID71419060
Molecular FormulaC8H9F3O3S
Molecular Weight242.22 g/mol
Exact Mass242.02
IUPAC Name2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C8H9F3O3S/c9-8(10,11)15(12,13)14-7-4-5-1-2-6(7)3-5/h4-6H,1-3H2
InChIKeyOWLCYYMXOGPJJF-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.17
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-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate?
The IUPAC name of 2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate (CID 71419060) is 2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate is O=S(=O)(OC1=CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate?
The InChIKey is OWLCYYMXOGPJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3S/c9-8(10,11)15(12,13)14-7-4-5-1-2-6(7)3-5/h4-6H,1-3H2.
What are the key properties of 2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate?
2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate has a molecular weight of 242.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-2-enyl trifluoromethanesulfonate is sourced from PubChem (CID 71419060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).