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

H42Fe2O33S3 — CID 173056972

IUPACbis(iron(3+));trisulfate;henicosahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.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.21H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);21*1H2/q2*+3;;;;;;;;;;;;;;;;;;;;;;;;/p-6
InChIKeyAYRJNKKTBOVQMZ-UHFFFAOYSA-H
MW778.19 g/mol
LogP-21.34
Rot. Bonds

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

bis(iron(3+));trisulfate;henicosahydrate (PubChem CID 173056972) has the molecular formula H42Fe2O33S3 and a molecular weight of 778.19 g/mol. Its IUPAC name is bis(iron(3+));trisulfate;henicosahydrate.

Molecular Properties

Compound Namebis(iron(3+));trisulfate;henicosahydrate
PubChem CID173056972
Molecular FormulaH42Fe2O33S3
Molecular Weight778.19 g/mol
Exact Mass777.95
IUPAC Namebis(iron(3+));trisulfate;henicosahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.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.21H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);21*1H2/q2*+3;;;;;;;;;;;;;;;;;;;;;;;;/p-6
InChIKeyAYRJNKKTBOVQMZ-UHFFFAOYSA-H
XLogP-21.34
TPSA902.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.19
LogP ≤ 5-21.34
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;tetrahydrate
CID 138961463
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;henicosahydrate?
The IUPAC name of bis(iron(3+));trisulfate;henicosahydrate (CID 173056972) is bis(iron(3+));trisulfate;henicosahydrate.
What is the SMILES notation for bis(iron(3+));trisulfate;henicosahydrate?
The canonical SMILES for bis(iron(3+));trisulfate;henicosahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.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;henicosahydrate?
The InChIKey is AYRJNKKTBOVQMZ-UHFFFAOYSA-H. The full InChI is InChI=1S/2Fe.3H2O4S.21H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);21*1H2/q2*+3;;;;;;;;;;;;;;;;;;;;;;;;/p-6.
What are the key properties of bis(iron(3+));trisulfate;henicosahydrate?
bis(iron(3+));trisulfate;henicosahydrate has a molecular weight of 778.19 g/mol, XLogP of -21.34, 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;henicosahydrate is sourced from PubChem (CID 173056972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).