trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate)

C12H6Na3O24P — CID 140971891

IUPACtrisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate)
SMILESO=C(O)C(=O)OP(OC(=O)C(=O)O)OC(=O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H3O12P.3C2H2O4.3Na/c7-1(8)4(13)16-19(17-5(14)2(9)10)18-6(15)3(11)12;3*3-1(4)2(5)6;;;/h(H,7,8)(H,9,10)(H,11,12);3*(H,3,4)(H,5,6);;;/q;;;;3*+1/p-3
InChIKeyMKPCSOQBNAZUHZ-UHFFFAOYSA-K
MW634.10 g/mol
LogP-17.43
Rot. Bonds3

About trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate)

trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate) (PubChem CID 140971891) has the molecular formula C12H6Na3O24P and a molecular weight of 634.10 g/mol. Its IUPAC name is trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate).

Molecular Properties

Compound Nametrisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate)
PubChem CID140971891
Molecular FormulaC12H6Na3O24P
Molecular Weight634.10 g/mol
Exact Mass633.87
IUPAC Nametrisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate)
SMILESO=C(O)C(=O)OP(OC(=O)C(=O)O)OC(=O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H3O12P.3C2H2O4.3Na/c7-1(8)4(13)16-19(17-5(14)2(9)10)18-6(15)3(11)12;3*3-1(4)2(5)6;;;/h(H,7,8)(H,9,10)(H,11,12);3*(H,3,4)(H,5,6);;;/q;;;;3*+1/p-3
InChIKeyMKPCSOQBNAZUHZ-UHFFFAOYSA-K
XLogP-17.43
TPSA423.09 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.10
LogP ≤ 5-17.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-hydroxy-2-oxoacetate;hydrochloride
CID 141113765
hydron;2-hydroxy-2-oxoacetate
CID 173323775
bis(2-hydroxy-2-oxoacetate);oxotitanium
CID 50910318
azane;hydron;2-hydroxy-2-oxoacetate
CID 173005395
lithium;2-hydroxy-2-oxoacetate;oxalic acid
CID 158730065
sodium;2-hydroxy-2-oxoacetate;phosphoric acid
CID 159452924
sodium;azane;2-hydroxy-2-oxoacetate;nitric acid
CID 175034311
dipotassium;2-hydroxy-2-oxoacetate;nitrite
CID 176892574
dipotassium;disodium;dicarbonate
CID 23505264
dipotassium;phosphane;carbonate
CID 161306374
2-(dioxalooxyphosphanylmethoxy)-2-oxoacetic acid
CID 130254212
sodium dioxalooxyborinate
CID 174107794

Frequently Asked Questions

What is the IUPAC name of trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate)?
The IUPAC name of trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate) (CID 140971891) is trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate).
What is the SMILES notation for trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate)?
The canonical SMILES for trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate) is O=C(O)C(=O)OP(OC(=O)C(=O)O)OC(=O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate)?
The InChIKey is MKPCSOQBNAZUHZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H3O12P.3C2H2O4.3Na/c7-1(8)4(13)16-19(17-5(14)2(9)10)18-6(15)3(11)12;3*3-1(4)2(5)6;;;/h(H,7,8)(H,9,10)(H,11,12);3*(H,3,4)(H,5,6);;;/q;;;;3*+1/p-3.
What are the key properties of trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate)?
trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate) has a molecular weight of 634.10 g/mol, XLogP of -17.43, 3 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-dioxalooxyphosphanyloxy-2-oxoacetic acid;tris(2-hydroxy-2-oxoacetate) is sourced from PubChem (CID 140971891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).