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

C12H9F3O4S — CID 134846286

IUPAC(5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c2c(c1)C1C=CC2O1
InChIInChI=1S/C12H9F3O4S/c1-6-4-7-8-2-3-9(18-8)11(7)10(5-6)19-20(16,17)12(13,14)15/h2-5,8-9H,1H3
InChIKeyRPMXZDUNOGPFPS-UHFFFAOYSA-N
MW306.26 g/mol
LogP2.91
Rot. Bonds2

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

(5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (PubChem CID 134846286) has the molecular formula C12H9F3O4S and a molecular weight of 306.26 g/mol. Its IUPAC name is (5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
PubChem CID134846286
Molecular FormulaC12H9F3O4S
Molecular Weight306.26 g/mol
Exact Mass306.02
IUPAC Name(5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c2c(c1)C1C=CC2O1
InChIInChI=1S/C12H9F3O4S/c1-6-4-7-8-2-3-9(18-8)11(7)10(5-6)19-20(16,17)12(13,14)15/h2-5,8-9H,1H3
InChIKeyRPMXZDUNOGPFPS-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.91
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'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (CID 134846286) is (5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)c2c(c1)C1C=CC2O1.
What is the InChIKey of (5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The InChIKey is RPMXZDUNOGPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4S/c1-6-4-7-8-2-3-9(18-8)11(7)10(5-6)19-20(16,17)12(13,14)15/h2-5,8-9H,1H3.
What are the key properties of (5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
(5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate has a molecular weight of 306.26 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134846286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).