tris(iron(2+));phosphoric acid;tetrahydrate

H14Fe3O12P2+6 — CID 73357782

IUPACtris(iron(2+));phosphoric acid;tetrahydrate
SMILESO.O.O.O.O=P(O)(O)O.O=P(O)(O)O.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/3Fe.2H3O4P.4H2O/c;;;2*1-5(2,3)4;;;;/h;;;2*(H3,1,2,3,4);4*1H2/q3*+2;;;;;;
InChIKeyXUGKISOGTYVYEG-UHFFFAOYSA-N
MW435.58 g/mol
LogP-5.16
Rot. Bonds

About tris(iron(2+));phosphoric acid;tetrahydrate

tris(iron(2+));phosphoric acid;tetrahydrate (PubChem CID 73357782) has the molecular formula H14Fe3O12P2+6 and a molecular weight of 435.58 g/mol. Its IUPAC name is tris(iron(2+));phosphoric acid;tetrahydrate.

Molecular Properties

Compound Nametris(iron(2+));phosphoric acid;tetrahydrate
PubChem CID73357782
Molecular FormulaH14Fe3O12P2+6
Molecular Weight435.58 g/mol
Exact Mass435.80
IUPAC Nametris(iron(2+));phosphoric acid;tetrahydrate
SMILESO.O.O.O.O=P(O)(O)O.O=P(O)(O)O.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/3Fe.2H3O4P.4H2O/c;;;2*1-5(2,3)4;;;;/h;;;2*(H3,1,2,3,4);4*1H2/q3*+2;;;;;;
InChIKeyXUGKISOGTYVYEG-UHFFFAOYSA-N
XLogP-5.16
TPSA281.52 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 5-5.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(iron(2+));phosphoric acid;tetrahydrate?
The IUPAC name of tris(iron(2+));phosphoric acid;tetrahydrate (CID 73357782) is tris(iron(2+));phosphoric acid;tetrahydrate.
What is the SMILES notation for tris(iron(2+));phosphoric acid;tetrahydrate?
The canonical SMILES for tris(iron(2+));phosphoric acid;tetrahydrate is O.O.O.O.O=P(O)(O)O.O=P(O)(O)O.[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of tris(iron(2+));phosphoric acid;tetrahydrate?
The InChIKey is XUGKISOGTYVYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/3Fe.2H3O4P.4H2O/c;;;2*1-5(2,3)4;;;;/h;;;2*(H3,1,2,3,4);4*1H2/q3*+2;;;;;;.
What are the key properties of tris(iron(2+));phosphoric acid;tetrahydrate?
tris(iron(2+));phosphoric acid;tetrahydrate has a molecular weight of 435.58 g/mol, XLogP of -5.16, 0 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iron(2+));phosphoric acid;tetrahydrate is sourced from PubChem (CID 73357782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).