(6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate

C18H13F3O4S — CID 134845874

IUPAC(6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cc2ccccc2)c2c1C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C18H13F3O4S/c19-18(20,21)26(22,23)25-15-7-6-12(10-11-4-2-1-3-5-11)16-13-8-9-14(24-13)17(15)16/h1-9,13-14H,10H2
InChIKeyRQKQVQWKBKHDCO-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.19
Rot. Bonds4

About (6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate

(6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate (PubChem CID 134845874) has the molecular formula C18H13F3O4S and a molecular weight of 382.36 g/mol. Its IUPAC name is (6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate
PubChem CID134845874
Molecular FormulaC18H13F3O4S
Molecular Weight382.36 g/mol
Exact Mass382.05
IUPAC Name(6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cc2ccccc2)c2c1C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C18H13F3O4S/c19-18(20,21)26(22,23)25-15-7-6-12(10-11-4-2-1-3-5-11)16-13-8-9-14(24-13)17(15)16/h1-9,13-14H,10H2
InChIKeyRQKQVQWKBKHDCO-UHFFFAOYSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.19
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 (6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate (CID 134845874) is (6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(Cc2ccccc2)c2c1C1C=CC2O1)C(F)(F)F.
What is the InChIKey of (6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate?
The InChIKey is RQKQVQWKBKHDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O4S/c19-18(20,21)26(22,23)25-15-7-6-12(10-11-4-2-1-3-5-11)16-13-8-9-14(24-13)17(15)16/h1-9,13-14H,10H2.
What are the key properties of (6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate?
(6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate has a molecular weight of 382.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134845874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).