(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate

C13H5F3O6S — CID 15896246

IUPAC(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate
SMILESO=C1OC(=O)c2cc(OS(=O)(=O)C(F)(F)F)cc3cccc1c23
InChIInChI=1S/C13H5F3O6S/c14-13(15,16)23(19,20)22-7-4-6-2-1-3-8-10(6)9(5-7)12(18)21-11(8)17/h1-5H
InChIKeyINUBTIVQGAFTFQ-UHFFFAOYSA-N
MW346.24 g/mol
LogP2.38
Rot. Bonds2

About (2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate

(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate (PubChem CID 15896246) has the molecular formula C13H5F3O6S and a molecular weight of 346.24 g/mol. Its IUPAC name is (2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate
PubChem CID15896246
Molecular FormulaC13H5F3O6S
Molecular Weight346.24 g/mol
Exact Mass345.98
IUPAC Name(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate
SMILESO=C1OC(=O)c2cc(OS(=O)(=O)C(F)(F)F)cc3cccc1c23
InChIInChI=1S/C13H5F3O6S/c14-13(15,16)23(19,20)22-7-4-6-2-1-3-8-10(6)9(5-7)12(18)21-11(8)17/h1-5H
InChIKeyINUBTIVQGAFTFQ-UHFFFAOYSA-N
XLogP2.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate?
The IUPAC name of (2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate (CID 15896246) is (2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate is O=C1OC(=O)c2cc(OS(=O)(=O)C(F)(F)F)cc3cccc1c23.
What is the InChIKey of (2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate?
The InChIKey is INUBTIVQGAFTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3O6S/c14-13(15,16)23(19,20)22-7-4-6-2-1-3-8-10(6)9(5-7)12(18)21-11(8)17/h1-5H.
What are the key properties of (2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate?
(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate has a molecular weight of 346.24 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15896246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).