trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate

H4Fe3Na3O20S4 — CID 173247756

IUPACtrisodium;tris(iron(3+));tetrahydroxide;tetrasulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/3Fe.3Na.4H2O4S.4H2O/c;;;;;;4*1-5(2,3)4;;;;/h;;;;;;4*(H2,1,2,3,4);4*1H2/q3*+3;3*+1;;;;;;;;/p-12
InChIKeyHIXCUDBVBATDKF-UHFFFAOYSA-B
MW688.79 g/mol
LogP-15.05
Rot. Bonds

About trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate

trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate (PubChem CID 173247756) has the molecular formula H4Fe3Na3O20S4 and a molecular weight of 688.79 g/mol. Its IUPAC name is trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate.

Molecular Properties

Compound Nametrisodium;tris(iron(3+));tetrahydroxide;tetrasulfate
PubChem CID173247756
Molecular FormulaH4Fe3Na3O20S4
Molecular Weight688.79 g/mol
Exact Mass688.59
IUPAC Nametrisodium;tris(iron(3+));tetrahydroxide;tetrasulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/3Fe.3Na.4H2O4S.4H2O/c;;;;;;4*1-5(2,3)4;;;;/h;;;;;;4*(H2,1,2,3,4);4*1H2/q3*+3;3*+1;;;;;;;;/p-12
InChIKeyHIXCUDBVBATDKF-UHFFFAOYSA-B
XLogP-15.05
TPSA441.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 5-15.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

aluminum;calcium;sodium;dihydroxide;sulfate
CID 172701795
sodium;sulfate;heptahydrate
CID 18522796
diazanium;iron(3+);sulfate
CID 154825065
copper;tetrasodium;trisulfate
CID 158226440
trisodium;bromide;sulfate
CID 173076247
sodium;rhodium(3+);disulfate
CID 172743239
disodium;disulfate;hydrate
CID 20976610
disodium;sulfate;hydrofluoride
CID 158781826
calcium;nickel(2+);dihydroxide;sulfate
CID 174314287
nickel(2+);chloride;sulfate
CID 19745759
bis(iron(3+));trisulfate;tetrahydrate
CID 138961463
bis(iron(3+));trisulfate;henicosahydrate
CID 173056972

Frequently Asked Questions

What is the IUPAC name of trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate?
The IUPAC name of trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate (CID 173247756) is trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate.
What is the SMILES notation for trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate?
The canonical SMILES for trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate?
The InChIKey is HIXCUDBVBATDKF-UHFFFAOYSA-B. The full InChI is InChI=1S/3Fe.3Na.4H2O4S.4H2O/c;;;;;;4*1-5(2,3)4;;;;/h;;;;;;4*(H2,1,2,3,4);4*1H2/q3*+3;3*+1;;;;;;;;/p-12.
What are the key properties of trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate?
trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate has a molecular weight of 688.79 g/mol, XLogP of -15.05, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris(iron(3+));tetrahydroxide;tetrasulfate is sourced from PubChem (CID 173247756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).