fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid

C8H8BFO4 — CID 125180200

IUPACfluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid
SMILESCOC1=CC(=C=O)[C@@H](B(O)OF)C=C1
InChIInChI=1S/C8H8BFO4/c1-13-7-2-3-8(9(12)14-10)6(4-7)5-11/h2-4,8,12H,1H3/t8-/m0/s1
InChIKeyWUZOKPKPIYGCLE-QMMMGPOBSA-N
MW197.96 g/mol
LogP0.60
Rot. Bonds3

About fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid

fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid (PubChem CID 125180200) has the molecular formula C8H8BFO4 and a molecular weight of 197.96 g/mol. Its IUPAC name is fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid.

Molecular Properties

Compound Namefluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid
PubChem CID125180200
Molecular FormulaC8H8BFO4
Molecular Weight197.96 g/mol
Exact Mass198.05
IUPAC Namefluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid
SMILESCOC1=CC(=C=O)[C@@H](B(O)OF)C=C1
InChIInChI=1S/C8H8BFO4/c1-13-7-2-3-8(9(12)14-10)6(4-7)5-11/h2-4,8,12H,1H3/t8-/m0/s1
InChIKeyWUZOKPKPIYGCLE-QMMMGPOBSA-N
XLogP0.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.96
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid?
The IUPAC name of fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid (CID 125180200) is fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid.
What is the SMILES notation for fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid?
The canonical SMILES for fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid is COC1=CC(=C=O)[C@@H](B(O)OF)C=C1.
What is the InChIKey of fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid?
The InChIKey is WUZOKPKPIYGCLE-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H8BFO4/c1-13-7-2-3-8(9(12)14-10)6(4-7)5-11/h2-4,8,12H,1H3/t8-/m0/s1.
What are the key properties of fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid?
fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid has a molecular weight of 197.96 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid is sourced from PubChem (CID 125180200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).