sodium 2-oxopropylphosphonic acid

C3H7NaO4P+ — CID 54611824

IUPACsodium 2-oxopropylphosphonic acid
SMILESCC(=O)CP(=O)(O)O.[Na+]
InChIInChI=1S/C3H7O4P.Na/c1-3(4)2-8(5,6)7;/h2H2,1H3,(H2,5,6,7);/q;+1
InChIKeyLVHKMJBSUXFAGH-UHFFFAOYSA-N
MW161.05 g/mol
LogP-3.24
Rot. Bonds2

About sodium 2-oxopropylphosphonic acid

sodium 2-oxopropylphosphonic acid (PubChem CID 54611824) has the molecular formula C3H7NaO4P+ and a molecular weight of 161.05 g/mol. Its IUPAC name is sodium 2-oxopropylphosphonic acid.

Molecular Properties

Compound Namesodium 2-oxopropylphosphonic acid
PubChem CID54611824
Molecular FormulaC3H7NaO4P+
Molecular Weight161.05 g/mol
Exact Mass161.00
IUPAC Namesodium 2-oxopropylphosphonic acid
SMILESCC(=O)CP(=O)(O)O.[Na+]
InChIInChI=1S/C3H7O4P.Na/c1-3(4)2-8(5,6)7;/h2H2,1H3,(H2,5,6,7);/q;+1
InChIKeyLVHKMJBSUXFAGH-UHFFFAOYSA-N
XLogP-3.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.05
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-Oxopropyl)phosphonic Acid
CID 425760
(3-Oxobutyl)phosphonic acid
CID 15667653
Acetylmethyl phosphinic acid
CID 20700701
(1-Fluoro-2-oxopropyl)phosphonic acid
CID 20132608
(2-Oxo-1-phosphonopropyl)phosphonic acid
CID 54223338
Acetonylphosphonate
CID 25202765
Sodium 3-oxobutan-2-ylphosphonic acid
CID 54601601
3-Oxobutan-2-ylphosphonic acid
CID 330863
2-Oxobutylphosphonic acid
CID 20348398
Oxido-oxo-(2-oxopropyl)phosphanium
CID 20532280
1-Phosphonatobutan-2-one
CID 20533587
Butane;2-oxopropylphosphonic acid
CID 21667478

Frequently Asked Questions

What is the IUPAC name of sodium 2-oxopropylphosphonic acid?
The IUPAC name of sodium 2-oxopropylphosphonic acid (CID 54611824) is sodium 2-oxopropylphosphonic acid.
What is the SMILES notation for sodium 2-oxopropylphosphonic acid?
The canonical SMILES for sodium 2-oxopropylphosphonic acid is CC(=O)CP(=O)(O)O.[Na+].
What is the InChIKey of sodium 2-oxopropylphosphonic acid?
The InChIKey is LVHKMJBSUXFAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O4P.Na/c1-3(4)2-8(5,6)7;/h2H2,1H3,(H2,5,6,7);/q;+1.
What are the key properties of sodium 2-oxopropylphosphonic acid?
sodium 2-oxopropylphosphonic acid has a molecular weight of 161.05 g/mol, XLogP of -3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxopropylphosphonic acid is sourced from PubChem (CID 54611824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).