4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid

C5H2F2O5 — CID 168864370

IUPAC4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid
SMILESO=C(O)C1OC(=O)C(F)(F)C1=O
InChIInChI=1S/C5H2F2O5/c6-5(7)2(8)1(3(9)10)12-4(5)11/h1H,(H,9,10)
InChIKeyGOPCAFZCQRWPBK-UHFFFAOYSA-N
MW180.06 g/mol
LogP-0.80
Rot. Bonds1

About 4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid

4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid (PubChem CID 168864370) has the molecular formula C5H2F2O5 and a molecular weight of 180.06 g/mol. Its IUPAC name is 4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid
PubChem CID168864370
Molecular FormulaC5H2F2O5
Molecular Weight180.06 g/mol
Exact Mass179.99
IUPAC Name4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid
SMILESO=C(O)C1OC(=O)C(F)(F)C1=O
InChIInChI=1S/C5H2F2O5/c6-5(7)2(8)1(3(9)10)12-4(5)11/h1H,(H,9,10)
InChIKeyGOPCAFZCQRWPBK-UHFFFAOYSA-N
XLogP-0.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid?
The IUPAC name of 4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid (CID 168864370) is 4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid is O=C(O)C1OC(=O)C(F)(F)C1=O.
What is the InChIKey of 4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid?
The InChIKey is GOPCAFZCQRWPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F2O5/c6-5(7)2(8)1(3(9)10)12-4(5)11/h1H,(H,9,10).
What are the key properties of 4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid?
4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid has a molecular weight of 180.06 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid is sourced from PubChem (CID 168864370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).