(1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate

C11H11F3O5S — CID 150631023

IUPAC(1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate
SMILESO=C1CCC(=O)C12CC=C(OS(=O)(=O)C(F)(F)F)CC2
InChIInChI=1S/C11H11F3O5S/c12-11(13,14)20(17,18)19-7-3-5-10(6-4-7)8(15)1-2-9(10)16/h3H,1-2,4-6H2
InChIKeyIXWRCSLTXGUWIL-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.84
Rot. Bonds2

About (1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate

(1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate (PubChem CID 150631023) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is (1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate
PubChem CID150631023
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Name(1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate
SMILESO=C1CCC(=O)C12CC=C(OS(=O)(=O)C(F)(F)F)CC2
InChIInChI=1S/C11H11F3O5S/c12-11(13,14)20(17,18)19-7-3-5-10(6-4-7)8(15)1-2-9(10)16/h3H,1-2,4-6H2
InChIKeyIXWRCSLTXGUWIL-UHFFFAOYSA-N
XLogP1.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate?
The IUPAC name of (1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate (CID 150631023) is (1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate is O=C1CCC(=O)C12CC=C(OS(=O)(=O)C(F)(F)F)CC2.
What is the InChIKey of (1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate?
The InChIKey is IXWRCSLTXGUWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c12-11(13,14)20(17,18)19-7-3-5-10(6-4-7)8(15)1-2-9(10)16/h3H,1-2,4-6H2.
What are the key properties of (1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate?
(1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate has a molecular weight of 312.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 150631023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).