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

C17H10F4O4S — CID 134845792

IUPAC[4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(-c2ccc(F)cc2)ccc2c1C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C17H10F4O4S/c18-10-3-1-9(2-4-10)11-5-6-12-13-7-8-14(24-13)15(12)16(11)25-26(22,23)17(19,20)21/h1-8,13-14H
InChIKeyYDKJDWANYQSZRL-UHFFFAOYSA-N
MW386.32 g/mol
LogP4.40
Rot. Bonds3

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

[4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate (PubChem CID 134845792) has the molecular formula C17H10F4O4S and a molecular weight of 386.32 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate
PubChem CID134845792
Molecular FormulaC17H10F4O4S
Molecular Weight386.32 g/mol
Exact Mass386.02
IUPAC Name[4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(-c2ccc(F)cc2)ccc2c1C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C17H10F4O4S/c18-10-3-1-9(2-4-10)11-5-6-12-13-7-8-14(24-13)15(12)16(11)25-26(22,23)17(19,20)21/h1-8,13-14H
InChIKeyYDKJDWANYQSZRL-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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Related Compounds

(1,8-Dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
CID 102363042
[5-(4-Fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate
CID 132606113
[6-(4-Fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl] trifluoromethanesulfonate
CID 134845720
15-Oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9,13-hexaen-10-yl trifluoromethanesulfonate
CID 134845793
15-Oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaen-3-yl trifluoromethanesulfonate
CID 134845794
(4-Ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
CID 134845814
(6-Ethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate
CID 134845815
(6-Hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate
CID 134845872
(4-Hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
CID 134845873
(6-Benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate
CID 134845874
(4-Benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
CID 134845875
(5-Methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
CID 134846286

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate (CID 134845792) is [4-(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 [4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1c(-c2ccc(F)cc2)ccc2c1C1C=CC2O1)C(F)(F)F.
What is the InChIKey of [4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate?
The InChIKey is YDKJDWANYQSZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4O4S/c18-10-3-1-9(2-4-10)11-5-6-12-13-7-8-14(24-13)15(12)16(11)25-26(22,23)17(19,20)21/h1-8,13-14H.
What are the key properties of [4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate?
[4-(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 [4-(4-fluorophenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134845792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).