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

C17H19F3O4S — CID 134845873

IUPAC(4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESCCCCCCc1ccc2c(c1OS(=O)(=O)C(F)(F)F)C1C=CC2O1
InChIInChI=1S/C17H19F3O4S/c1-2-3-4-5-6-11-7-8-12-13-9-10-14(23-13)15(12)16(11)24-25(21,22)17(18,19)20/h7-10,13-14H,2-6H2,1H3
InChIKeyMUIVGEADZBXYOG-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.72
Rot. Bonds7

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

(4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (PubChem CID 134845873) has the molecular formula C17H19F3O4S and a molecular weight of 376.40 g/mol. Its IUPAC name is (4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
PubChem CID134845873
Molecular FormulaC17H19F3O4S
Molecular Weight376.40 g/mol
Exact Mass376.10
IUPAC Name(4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESCCCCCCc1ccc2c(c1OS(=O)(=O)C(F)(F)F)C1C=CC2O1
InChIInChI=1S/C17H19F3O4S/c1-2-3-4-5-6-11-7-8-12-13-9-10-14(23-13)15(12)16(11)24-25(21,22)17(18,19)20/h7-10,13-14H,2-6H2,1H3
InChIKeyMUIVGEADZBXYOG-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (CID 134845873) is (4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate is CCCCCCc1ccc2c(c1OS(=O)(=O)C(F)(F)F)C1C=CC2O1.
What is the InChIKey of (4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The InChIKey is MUIVGEADZBXYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O4S/c1-2-3-4-5-6-11-7-8-12-13-9-10-14(23-13)15(12)16(11)24-25(21,22)17(18,19)20/h7-10,13-14H,2-6H2,1H3.
What are the key properties of (4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
(4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate has a molecular weight of 376.40 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134845873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).