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

C17H10F4O4S — CID 132606113

IUPAC[5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccc(F)cc2)cc2c1C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C17H10F4O4S/c18-11-3-1-9(2-4-11)10-7-12-13-5-6-14(24-13)16(12)15(8-10)25-26(22,23)17(19,20)21/h1-8,13-14H
InChIKeyNTICOGPCKXWTPV-UHFFFAOYSA-N
MW386.32 g/mol
LogP4.40
Rot. Bonds3

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

[5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate (PubChem CID 132606113) has the molecular formula C17H10F4O4S and a molecular weight of 386.32 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate
PubChem CID132606113
Molecular FormulaC17H10F4O4S
Molecular Weight386.32 g/mol
Exact Mass386.02
IUPAC Name[5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccc(F)cc2)cc2c1C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C17H10F4O4S/c18-11-3-1-9(2-4-11)10-7-12-13-5-6-14(24-13)16(12)15(8-10)25-26(22,23)17(19,20)21/h1-8,13-14H
InChIKeyNTICOGPCKXWTPV-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 54.40
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-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate (CID 132606113) is [5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccc(F)cc2)cc2c1C1C=CC2O1)C(F)(F)F.
What is the InChIKey of [5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate?
The InChIKey is NTICOGPCKXWTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4O4S/c18-11-3-1-9(2-4-11)10-7-12-13-5-6-14(24-13)16(12)15(8-10)25-26(22,23)17(19,20)21/h1-8,13-14H.
What are the key properties of [5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate?
[5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate has a molecular weight of 386.32 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 132606113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).