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

C13H10BrF3O4S — CID 132606114

IUPAC(5-bromo-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)cc(Br)cc12
InChIInChI=1S/C13H10BrF3O4S/c1-11-3-4-12(2,21-11)10-8(11)5-7(14)6-9(10)20-22(18,19)13(15,16)17/h3-6H,1-2H3
InChIKeyZWPXAYXYBKCXCQ-UHFFFAOYSA-N
MW399.18 g/mol
LogP3.71
Rot. Bonds2

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

(5-bromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (PubChem CID 132606114) has the molecular formula C13H10BrF3O4S and a molecular weight of 399.18 g/mol. Its IUPAC name is (5-bromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-bromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
PubChem CID132606114
Molecular FormulaC13H10BrF3O4S
Molecular Weight399.18 g/mol
Exact Mass397.94
IUPAC Name(5-bromo-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)cc(Br)cc12
InChIInChI=1S/C13H10BrF3O4S/c1-11-3-4-12(2,21-11)10-8(11)5-7(14)6-9(10)20-22(18,19)13(15,16)17/h3-6H,1-2H3
InChIKeyZWPXAYXYBKCXCQ-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 53.71
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 (5-bromo-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 (5-bromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (5-bromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (CID 132606114) is (5-bromo-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 (5-bromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-bromo-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)cc(Br)cc12.
What is the InChIKey of (5-bromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The InChIKey is ZWPXAYXYBKCXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O4S/c1-11-3-4-12(2,21-11)10-8(11)5-7(14)6-9(10)20-22(18,19)13(15,16)17/h3-6H,1-2H3.
What are the key properties of (5-bromo-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
(5-bromo-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 399.18 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-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 132606114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).