sodium 2-phosphonoacetate

C2H4NaO5P — CID 70692044

IUPACsodium 2-phosphonoacetate
SMILESO=C([O-])CP(=O)(O)O.[Na+]
InChIInChI=1S/C2H5O5P.Na/c3-2(4)1-8(5,6)7;/h1H2,(H,3,4)(H2,5,6,7);/q;+1/p-1
InChIKeyKNBQMQYQYHZXSX-UHFFFAOYSA-M
MW162.01 g/mol
LogP-5.08
Rot. Bonds2

About sodium 2-phosphonoacetate

sodium 2-phosphonoacetate (PubChem CID 70692044) has the molecular formula C2H4NaO5P and a molecular weight of 162.01 g/mol. Its IUPAC name is sodium 2-phosphonoacetate.

Molecular Properties

Compound Namesodium 2-phosphonoacetate
PubChem CID70692044
Molecular FormulaC2H4NaO5P
Molecular Weight162.01 g/mol
Exact Mass161.97
IUPAC Namesodium 2-phosphonoacetate
SMILESO=C([O-])CP(=O)(O)O.[Na+]
InChIInChI=1S/C2H5O5P.Na/c3-2(4)1-8(5,6)7;/h1H2,(H,3,4)(H2,5,6,7);/q;+1/p-1
InChIKeyKNBQMQYQYHZXSX-UHFFFAOYSA-M
XLogP-5.08
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.01
LogP ≤ 5-5.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trisodium;butanedioate;dihydrogen phosphate
CID 160603820
sodium;2-hydroxy-2-oxoacetate;phosphoric acid
CID 159452924
disodium;dihydrogen phosphate;acetate
CID 86638819
disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate
CID 14083904
2-phosphonoacetic acid;zirconium
CID 87438381
trisodium;dihydrogen phosphate;acetate;chloride
CID 159492311
(2-bromo-2-oxoethyl)phosphonic acid
CID 87391057
calcium;sodium;dihydrogen phosphate;carbonate
CID 142655218
zinc 2-phosphonobutanedioate
CID 161140097
2-phosphonoethaneperoxoic acid
CID 87971374
trisodium;propanoate
CID 86625665
phosphoric acid;zirconium(4+);dicarbonate
CID 174847896

Frequently Asked Questions

What is the IUPAC name of sodium 2-phosphonoacetate?
The IUPAC name of sodium 2-phosphonoacetate (CID 70692044) is sodium 2-phosphonoacetate.
What is the SMILES notation for sodium 2-phosphonoacetate?
The canonical SMILES for sodium 2-phosphonoacetate is O=C([O-])CP(=O)(O)O.[Na+].
What is the InChIKey of sodium 2-phosphonoacetate?
The InChIKey is KNBQMQYQYHZXSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5O5P.Na/c3-2(4)1-8(5,6)7;/h1H2,(H,3,4)(H2,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-phosphonoacetate?
sodium 2-phosphonoacetate has a molecular weight of 162.01 g/mol, XLogP of -5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-phosphonoacetate is sourced from PubChem (CID 70692044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).