disodium;propan-2-yl phosphonatoformate

C4H7Na2O5P — CID 13077921

IUPACdisodium;propan-2-yl phosphonatoformate
SMILESCC(C)OC(=O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H9O5P.2Na/c1-3(2)9-4(5)10(6,7)8;;/h3H,1-2H3,(H2,6,7,8);;/q;2*+1/p-2
InChIKeyCQFXBUNLSSGPMK-UHFFFAOYSA-L
MW212.05 g/mol
LogP-6.55
Rot. Bonds2

About disodium;propan-2-yl phosphonatoformate

disodium;propan-2-yl phosphonatoformate (PubChem CID 13077921) has the molecular formula C4H7Na2O5P and a molecular weight of 212.05 g/mol. Its IUPAC name is disodium;propan-2-yl phosphonatoformate.

Molecular Properties

Compound Namedisodium;propan-2-yl phosphonatoformate
PubChem CID13077921
Molecular FormulaC4H7Na2O5P
Molecular Weight212.05 g/mol
Exact Mass211.98
IUPAC Namedisodium;propan-2-yl phosphonatoformate
SMILESCC(C)OC(=O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C4H9O5P.2Na/c1-3(2)9-4(5)10(6,7)8;;/h3H,1-2H3,(H2,6,7,8);;/q;2*+1/p-2
InChIKeyCQFXBUNLSSGPMK-UHFFFAOYSA-L
XLogP-6.55
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 5-6.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;propan-2-yl phosphonatoformate?
The IUPAC name of disodium;propan-2-yl phosphonatoformate (CID 13077921) is disodium;propan-2-yl phosphonatoformate.
What is the SMILES notation for disodium;propan-2-yl phosphonatoformate?
The canonical SMILES for disodium;propan-2-yl phosphonatoformate is CC(C)OC(=O)P(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;propan-2-yl phosphonatoformate?
The InChIKey is CQFXBUNLSSGPMK-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H9O5P.2Na/c1-3(2)9-4(5)10(6,7)8;;/h3H,1-2H3,(H2,6,7,8);;/q;2*+1/p-2.
What are the key properties of disodium;propan-2-yl phosphonatoformate?
disodium;propan-2-yl phosphonatoformate has a molecular weight of 212.05 g/mol, XLogP of -6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;propan-2-yl phosphonatoformate is sourced from PubChem (CID 13077921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).