1,3-dioxo-2-benzofuran-5-carbonyl fluoride

C9H3FO4 — CID 164668409

IUPAC1,3-dioxo-2-benzofuran-5-carbonyl fluoride
SMILESO=C(F)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H3FO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H
InChIKeyDGGPBQVCAXZEQU-UHFFFAOYSA-N
MW194.12 g/mol
LogP1.11
Rot. Bonds1

About 1,3-dioxo-2-benzofuran-5-carbonyl fluoride

1,3-dioxo-2-benzofuran-5-carbonyl fluoride (PubChem CID 164668409) has the molecular formula C9H3FO4 and a molecular weight of 194.12 g/mol. Its IUPAC name is 1,3-dioxo-2-benzofuran-5-carbonyl fluoride.

Molecular Properties

Compound Name1,3-dioxo-2-benzofuran-5-carbonyl fluoride
PubChem CID164668409
Molecular FormulaC9H3FO4
Molecular Weight194.12 g/mol
Exact Mass194.00
IUPAC Name1,3-dioxo-2-benzofuran-5-carbonyl fluoride
SMILESO=C(F)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H3FO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H
InChIKeyDGGPBQVCAXZEQU-UHFFFAOYSA-N
XLogP1.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.12
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phthalic Anhydride
CID 6811
Pyromellitic dianhydride
CID 6966
Trimellitic anhydride
CID 11089
Phthalide
CID 6885
Trimethyl 1,2,4-benzenetricarboxylate
CID 17159
4-Methylphthalic anhydride
CID 88069
4,4'-Carbonyldiphthalic anhydride
CID 75498
Triallyl trimellitate
CID 75903
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
CID 75494
Trimellitic anhydride chloride
CID 70998
4-Methyl-1,3-isobenzofurandione
CID 98500
3,6-Dimethylphthalic anhydride
CID 21616

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-benzofuran-5-carbonyl fluoride?
The IUPAC name of 1,3-dioxo-2-benzofuran-5-carbonyl fluoride (CID 164668409) is 1,3-dioxo-2-benzofuran-5-carbonyl fluoride.
What is the SMILES notation for 1,3-dioxo-2-benzofuran-5-carbonyl fluoride?
The canonical SMILES for 1,3-dioxo-2-benzofuran-5-carbonyl fluoride is O=C(F)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 1,3-dioxo-2-benzofuran-5-carbonyl fluoride?
The InChIKey is DGGPBQVCAXZEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3FO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H.
What are the key properties of 1,3-dioxo-2-benzofuran-5-carbonyl fluoride?
1,3-dioxo-2-benzofuran-5-carbonyl fluoride has a molecular weight of 194.12 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-benzofuran-5-carbonyl fluoride is sourced from PubChem (CID 164668409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).