6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid

C14H2F4O7 — CID 87074088

IUPAC6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid
SMILESO=C(O)c1c2c(c3c(F)c(F)c(F)c(F)c3c1C(=O)O)C(=O)OC2=O
InChIInChI=1S/C14H2F4O7/c15-7-1-2(8(16)10(18)9(7)17)5-6(14(24)25-13(5)23)4(12(21)22)3(1)11(19)20/h(H,19,20)(H,21,22)
InChIKeyXHMMTUYXWWFUDJ-UHFFFAOYSA-N
MW358.16 g/mol
LogP2.10
Rot. Bonds2

About 6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid

6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid (PubChem CID 87074088) has the molecular formula C14H2F4O7 and a molecular weight of 358.16 g/mol. Its IUPAC name is 6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid.

Molecular Properties

Compound Name6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid
PubChem CID87074088
Molecular FormulaC14H2F4O7
Molecular Weight358.16 g/mol
Exact Mass357.97
IUPAC Name6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid
SMILESO=C(O)c1c2c(c3c(F)c(F)c(F)c(F)c3c1C(=O)O)C(=O)OC2=O
InChIInChI=1S/C14H2F4O7/c15-7-1-2(8(16)10(18)9(7)17)5-6(14(24)25-13(5)23)4(12(21)22)3(1)11(19)20/h(H,19,20)(H,21,22)
InChIKeyXHMMTUYXWWFUDJ-UHFFFAOYSA-N
XLogP2.10
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid?
The IUPAC name of 6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid (CID 87074088) is 6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid.
What is the SMILES notation for 6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid?
The canonical SMILES for 6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid is O=C(O)c1c2c(c3c(F)c(F)c(F)c(F)c3c1C(=O)O)C(=O)OC2=O.
What is the InChIKey of 6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid?
The InChIKey is XHMMTUYXWWFUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2F4O7/c15-7-1-2(8(16)10(18)9(7)17)5-6(14(24)25-13(5)23)4(12(21)22)3(1)11(19)20/h(H,19,20)(H,21,22).
What are the key properties of 6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid?
6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid has a molecular weight of 358.16 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrafluoro-1,3-dioxobenzo[e][2]benzofuran-4,5-dicarboxylic acid is sourced from PubChem (CID 87074088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).