1-phosphonatoethanone

C2H3O4P-2 — CID 21226427

IUPAC1-phosphonatoethanone
SMILESCC(=O)P(=O)([O-])[O-]
InChIInChI=1S/C2H5O4P/c1-2(3)7(4,5)6/h1H3,(H2,4,5,6)/p-2
InChIKeyTYVWLCJTWHVKRD-UHFFFAOYSA-L
MW122.02 g/mol
LogP-1.55
Rot. Bonds1

About 1-phosphonatoethanone

1-phosphonatoethanone (PubChem CID 21226427) has the molecular formula C2H3O4P-2 and a molecular weight of 122.02 g/mol. Its IUPAC name is 1-phosphonatoethanone.

Molecular Properties

Compound Name1-phosphonatoethanone
PubChem CID21226427
Molecular FormulaC2H3O4P-2
Molecular Weight122.02 g/mol
Exact Mass121.98
IUPAC Name1-phosphonatoethanone
SMILESCC(=O)P(=O)([O-])[O-]
InChIInChI=1S/C2H5O4P/c1-2(3)7(4,5)6/h1H3,(H2,4,5,6)/p-2
InChIKeyTYVWLCJTWHVKRD-UHFFFAOYSA-L
XLogP-1.55
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.02
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetylphosphonic acid
CID 81311
Acetyl(methoxy)phosphinate
CID 656481
Acetylphosphinate
CID 6365480
Sodium acetylphosphinate
CID 23701869
Kalium-acetylhypophosphit
CID 129629951
Hydrogen acetylphosphonate
CID 146036974
Disodium;1-phosphonatoethanone
CID 20532293
Disodium;1-phosphonatoethanone
CID 59445354
Sodium acetyl(hydroxy)phosphinate
CID 59855685
[Acetyl(hydroxy)phosphoryl]oxy-hydroxy-oxophosphanium
CID 88638322
Acetyl(chlorooxy)phosphinic acid
CID 141978141
Acetyl(methyl)phosphinate
CID 158077970

Frequently Asked Questions

What is the IUPAC name of 1-phosphonatoethanone?
The IUPAC name of 1-phosphonatoethanone (CID 21226427) is 1-phosphonatoethanone.
What is the SMILES notation for 1-phosphonatoethanone?
The canonical SMILES for 1-phosphonatoethanone is CC(=O)P(=O)([O-])[O-].
What is the InChIKey of 1-phosphonatoethanone?
The InChIKey is TYVWLCJTWHVKRD-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H5O4P/c1-2(3)7(4,5)6/h1H3,(H2,4,5,6)/p-2.
What are the key properties of 1-phosphonatoethanone?
1-phosphonatoethanone has a molecular weight of 122.02 g/mol, XLogP of -1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphonatoethanone is sourced from PubChem (CID 21226427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).