(4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate

C2H2AlO8P — CID 139822733

IUPAC(4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate
SMILESO=C1O[Al](OP(=O)(O)O)OC1=O
InChIInChI=1S/C2H2O4.Al.H3O4P/c3-1(4)2(5)6;;1-5(2,3)4/h(H,3,4)(H,5,6);;(H3,1,2,3,4)/q;+3;/p-3
InChIKeyUWNQPOLOMCYBQL-UHFFFAOYSA-K
MW211.99 g/mol
LogP-1.82
Rot. Bonds2

About (4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate

(4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate (PubChem CID 139822733) has the molecular formula C2H2AlO8P and a molecular weight of 211.99 g/mol. Its IUPAC name is (4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate
PubChem CID139822733
Molecular FormulaC2H2AlO8P
Molecular Weight211.99 g/mol
Exact Mass211.93
IUPAC Name(4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate
SMILESO=C1O[Al](OP(=O)(O)O)OC1=O
InChIInChI=1S/C2H2O4.Al.H3O4P/c3-1(4)2(5)6;;1-5(2,3)4/h(H,3,4)(H,5,6);;(H3,1,2,3,4)/q;+3;/p-3
InChIKeyUWNQPOLOMCYBQL-UHFFFAOYSA-K
XLogP-1.82
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.99
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate?
The IUPAC name of (4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate (CID 139822733) is (4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate?
The canonical SMILES for (4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate is O=C1O[Al](OP(=O)(O)O)OC1=O.
What is the InChIKey of (4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate?
The InChIKey is UWNQPOLOMCYBQL-UHFFFAOYSA-K. The full InChI is InChI=1S/C2H2O4.Al.H3O4P/c3-1(4)2(5)6;;1-5(2,3)4/h(H,3,4)(H,5,6);;(H3,1,2,3,4)/q;+3;/p-3.
What are the key properties of (4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate?
(4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate has a molecular weight of 211.99 g/mol, XLogP of -1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dioxo-1,3,2-dioxalumolan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 139822733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).