(4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate

C13H11F3O4S — CID 134845814

IUPAC(4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESCCc1ccc2c(c1OS(=O)(=O)C(F)(F)F)C1C=CC2O1
InChIInChI=1S/C13H11F3O4S/c1-2-7-3-4-8-9-5-6-10(19-9)11(8)12(7)20-21(17,18)13(14,15)16/h3-6,9-10H,2H2,1H3
InChIKeyPMHFRZDWKJOZDI-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.16
Rot. Bonds3

About (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate

(4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (PubChem CID 134845814) has the molecular formula C13H11F3O4S and a molecular weight of 320.29 g/mol. Its IUPAC name is (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
PubChem CID134845814
Molecular FormulaC13H11F3O4S
Molecular Weight320.29 g/mol
Exact Mass320.03
IUPAC Name(4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESCCc1ccc2c(c1OS(=O)(=O)C(F)(F)F)C1C=CC2O1
InChIInChI=1S/C13H11F3O4S/c1-2-7-3-4-8-9-5-6-10(19-9)11(8)12(7)20-21(17,18)13(14,15)16/h3-6,9-10H,2H2,1H3
InChIKeyPMHFRZDWKJOZDI-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (CID 134845814) is (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate is CCc1ccc2c(c1OS(=O)(=O)C(F)(F)F)C1C=CC2O1.
What is the InChIKey of (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The InChIKey is PMHFRZDWKJOZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4S/c1-2-7-3-4-8-9-5-6-10(19-9)11(8)12(7)20-21(17,18)13(14,15)16/h3-6,9-10H,2H2,1H3.
What are the key properties of (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
(4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate has a molecular weight of 320.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134845814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).