(8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate

C16H16F3NO4S — CID 59837826

IUPAC(8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate
SMILESC=CCN1CC2CC(C1)c1cccc(OS(=O)(=O)C(F)(F)F)c1C2=O
InChIInChI=1S/C16H16F3NO4S/c1-2-6-20-8-10-7-11(9-20)15(21)14-12(10)4-3-5-13(14)24-25(22,23)16(17,18)19/h2-5,10-11H,1,6-9H2
InChIKeyPLQVKVFFJQNZCL-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.70
Rot. Bonds4

About (8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate

(8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate (PubChem CID 59837826) has the molecular formula C16H16F3NO4S and a molecular weight of 375.37 g/mol. Its IUPAC name is (8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate
PubChem CID59837826
Molecular FormulaC16H16F3NO4S
Molecular Weight375.37 g/mol
Exact Mass375.08
IUPAC Name(8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate
SMILESC=CCN1CC2CC(C1)c1cccc(OS(=O)(=O)C(F)(F)F)c1C2=O
InChIInChI=1S/C16H16F3NO4S/c1-2-6-20-8-10-7-11(9-20)15(21)14-12(10)4-3-5-13(14)24-25(22,23)16(17,18)19/h2-5,10-11H,1,6-9H2
InChIKeyPLQVKVFFJQNZCL-UHFFFAOYSA-N
XLogP2.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate?
The IUPAC name of (8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate (CID 59837826) is (8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate is C=CCN1CC2CC(C1)c1cccc(OS(=O)(=O)C(F)(F)F)c1C2=O.
What is the InChIKey of (8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate?
The InChIKey is PLQVKVFFJQNZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4S/c1-2-6-20-8-10-7-11(9-20)15(21)14-12(10)4-3-5-13(14)24-25(22,23)16(17,18)19/h2-5,10-11H,1,6-9H2.
What are the key properties of (8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate?
(8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate has a molecular weight of 375.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59837826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).