(1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate

C13H11F3O4S — CID 102363042

IUPAC(1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESCC12C=CC(C)(O1)c1c(OS(=O)(=O)C(F)(F)F)cccc12
InChIInChI=1S/C13H11F3O4S/c1-11-6-7-12(2,20-11)10-8(11)4-3-5-9(10)19-21(17,18)13(14,15)16/h3-7H,1-2H3
InChIKeyQWBGBVMEDBJAEI-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.95
Rot. Bonds2

About (1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate

(1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (PubChem CID 102363042) has the molecular formula C13H11F3O4S and a molecular weight of 320.29 g/mol. Its IUPAC name is (1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
PubChem CID102363042
Molecular FormulaC13H11F3O4S
Molecular Weight320.29 g/mol
Exact Mass320.03
IUPAC Name(1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESCC12C=CC(C)(O1)c1c(OS(=O)(=O)C(F)(F)F)cccc12
InChIInChI=1S/C13H11F3O4S/c1-11-6-7-12(2,20-11)10-8(11)4-3-5-9(10)19-21(17,18)13(14,15)16/h3-7H,1-2H3
InChIKeyQWBGBVMEDBJAEI-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.95
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 (1,8-dimethyl-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 (1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (CID 102363042) is (1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate is CC12C=CC(C)(O1)c1c(OS(=O)(=O)C(F)(F)F)cccc12.
What is the InChIKey of (1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The InChIKey is QWBGBVMEDBJAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4S/c1-11-6-7-12(2,20-11)10-8(11)4-3-5-9(10)19-21(17,18)13(14,15)16/h3-7H,1-2H3.
What are the key properties of (1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
(1,8-dimethyl-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 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 102363042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).