[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate

C8H9F3O3S — CID 11021064

IUPAC[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C[C@@H]2CC[C@H]1C2)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/t5-,6+/m1/s1
InChIKeyOWLCYYMXOGPJJF-RITPCOANSA-N
MW242.22 g/mol
LogP2.17
Rot. Bonds2

About [(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate

[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate (PubChem CID 11021064) has the molecular formula C8H9F3O3S and a molecular weight of 242.22 g/mol. Its IUPAC name is [(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
PubChem CID11021064
Molecular FormulaC8H9F3O3S
Molecular Weight242.22 g/mol
Exact Mass242.02
IUPAC Name[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C[C@@H]2CC[C@H]1C2)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/t5-,6+/m1/s1
InChIKeyOWLCYYMXOGPJJF-RITPCOANSA-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 [(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate (CID 11021064) is [(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate is O=S(=O)(OC1=C[C@@H]2CC[C@H]1C2)C(F)(F)F.
What is the InChIKey of [(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate?
The InChIKey is OWLCYYMXOGPJJF-RITPCOANSA-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/t5-,6+/m1/s1.
What are the key properties of [(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate?
[(1S,4R)-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 [(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 11021064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).