bis(iron(3+));trisulfate;tetrahydrate

H8Fe2O16S3 — CID 138961463

IUPACbis(iron(3+));trisulfate;tetrahydrate
SMILESO.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3]
InChIInChI=1S/2Fe.3H2O4S.4H2O/c;;3*1-5(2,3)4;;;;/h;;3*(H2,1,2,3,4);4*1H2/q2*+3;;;;;;;/p-6
InChIKeyHPJLOVLNLDVIAG-UHFFFAOYSA-H
MW471.94 g/mol
LogP-7.32
Rot. Bonds

About bis(iron(3+));trisulfate;tetrahydrate

bis(iron(3+));trisulfate;tetrahydrate (PubChem CID 138961463) has the molecular formula H8Fe2O16S3 and a molecular weight of 471.94 g/mol. Its IUPAC name is bis(iron(3+));trisulfate;tetrahydrate.

Molecular Properties

Compound Namebis(iron(3+));trisulfate;tetrahydrate
PubChem CID138961463
Molecular FormulaH8Fe2O16S3
Molecular Weight471.94 g/mol
Exact Mass471.77
IUPAC Namebis(iron(3+));trisulfate;tetrahydrate
SMILESO.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3]
InChIInChI=1S/2Fe.3H2O4S.4H2O/c;;3*1-5(2,3)4;;;;/h;;3*(H2,1,2,3,4);4*1H2/q2*+3;;;;;;;/p-6
InChIKeyHPJLOVLNLDVIAG-UHFFFAOYSA-H
XLogP-7.32
TPSA366.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 5-7.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

bis(iron(3+));trisulfate;henicosahydrate
CID 173056972
sulfate trihydrate
CID 22613957
dialuminum;trisulfate;dotriacontahydrate
CID 172707347
bis(ytterbium(3+));trisulfate;octahydrate
CID 25022290
tris(ytterbium(3+));disulfate;octahydrate
CID 131676103
sodium;sulfate;heptahydrate
CID 18522796
copper;disulfate;hydrate
CID 44601134
bis(neodymium(3+));trisulfate;hydrate
CID 53249209
dialuminum;trisulfate;hexatriacontahydrate
CID 173430533
dialuminum;trisulfate;tetrahydrate
CID 169423459
bis(cerium(3+));trisulfate;pentahydrate
CID 57370410
disodium;disulfate;hydrate
CID 20976610

Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));trisulfate;tetrahydrate?
The IUPAC name of bis(iron(3+));trisulfate;tetrahydrate (CID 138961463) is bis(iron(3+));trisulfate;tetrahydrate.
What is the SMILES notation for bis(iron(3+));trisulfate;tetrahydrate?
The canonical SMILES for bis(iron(3+));trisulfate;tetrahydrate is O.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3].
What is the InChIKey of bis(iron(3+));trisulfate;tetrahydrate?
The InChIKey is HPJLOVLNLDVIAG-UHFFFAOYSA-H. The full InChI is InChI=1S/2Fe.3H2O4S.4H2O/c;;3*1-5(2,3)4;;;;/h;;3*(H2,1,2,3,4);4*1H2/q2*+3;;;;;;;/p-6.
What are the key properties of bis(iron(3+));trisulfate;tetrahydrate?
bis(iron(3+));trisulfate;tetrahydrate has a molecular weight of 471.94 g/mol, XLogP of -7.32, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));trisulfate;tetrahydrate is sourced from PubChem (CID 138961463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).