(8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate

C13H12F3NO4S — CID 118110415

IUPAC(8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate
SMILESO=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2C2CCNC1C2
InChIInChI=1S/C13H12F3NO4S/c14-13(15,16)22(19,20)21-8-1-2-9-10(6-8)7-3-4-17-11(5-7)12(9)18/h1-2,6-7,11,17H,3-5H2
InChIKeyKYZIUYBMHXKHEL-UHFFFAOYSA-N
MW335.30 g/mol
LogP1.95
Rot. Bonds2

About (8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate

(8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate (PubChem CID 118110415) has the molecular formula C13H12F3NO4S and a molecular weight of 335.30 g/mol. Its IUPAC name is (8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate
PubChem CID118110415
Molecular FormulaC13H12F3NO4S
Molecular Weight335.30 g/mol
Exact Mass335.04
IUPAC Name(8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate
SMILESO=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2C2CCNC1C2
InChIInChI=1S/C13H12F3NO4S/c14-13(15,16)22(19,20)21-8-1-2-9-10(6-8)7-3-4-17-11(5-7)12(9)18/h1-2,6-7,11,17H,3-5H2
InChIKeyKYZIUYBMHXKHEL-UHFFFAOYSA-N
XLogP1.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate?
The IUPAC name of (8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate (CID 118110415) is (8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate is O=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2C2CCNC1C2.
What is the InChIKey of (8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate?
The InChIKey is KYZIUYBMHXKHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4S/c14-13(15,16)22(19,20)21-8-1-2-9-10(6-8)7-3-4-17-11(5-7)12(9)18/h1-2,6-7,11,17H,3-5H2.
What are the key properties of (8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate?
(8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate has a molecular weight of 335.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118110415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).