disodium;butyl phosphonatoformate

C5H9Na2O5P — CID 13077922

IUPACdisodium;butyl phosphonatoformate
SMILESCCCCOC(=O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C5H11O5P.2Na/c1-2-3-4-10-5(6)11(7,8)9;;/h2-4H2,1H3,(H2,7,8,9);;/q;2*+1/p-2
InChIKeyIVYUXZGZJRUCSC-UHFFFAOYSA-L
MW226.08 g/mol
LogP-6.16
Rot. Bonds4

About disodium;butyl phosphonatoformate

disodium;butyl phosphonatoformate (PubChem CID 13077922) has the molecular formula C5H9Na2O5P and a molecular weight of 226.08 g/mol. Its IUPAC name is disodium;butyl phosphonatoformate.

Molecular Properties

Compound Namedisodium;butyl phosphonatoformate
PubChem CID13077922
Molecular FormulaC5H9Na2O5P
Molecular Weight226.08 g/mol
Exact Mass226.00
IUPAC Namedisodium;butyl phosphonatoformate
SMILESCCCCOC(=O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C5H11O5P.2Na/c1-2-3-4-10-5(6)11(7,8)9;;/h2-4H2,1H3,(H2,7,8,9);;/q;2*+1/p-2
InChIKeyIVYUXZGZJRUCSC-UHFFFAOYSA-L
XLogP-6.16
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 5-6.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;butyl phosphonatoformate?
The IUPAC name of disodium;butyl phosphonatoformate (CID 13077922) is disodium;butyl phosphonatoformate.
What is the SMILES notation for disodium;butyl phosphonatoformate?
The canonical SMILES for disodium;butyl phosphonatoformate is CCCCOC(=O)P(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;butyl phosphonatoformate?
The InChIKey is IVYUXZGZJRUCSC-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H11O5P.2Na/c1-2-3-4-10-5(6)11(7,8)9;;/h2-4H2,1H3,(H2,7,8,9);;/q;2*+1/p-2.
What are the key properties of disodium;butyl phosphonatoformate?
disodium;butyl phosphonatoformate has a molecular weight of 226.08 g/mol, XLogP of -6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;butyl phosphonatoformate is sourced from PubChem (CID 13077922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).