iron(2+);manganese(2+);disulfate;octahydrate

H16FeMnO16S2 — CID 163485463

IUPACiron(2+);manganese(2+);disulfate;octahydrate
SMILESO.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+2].[Mn+2]
InChIInChI=1S/Fe.Mn.2H2O4S.8H2O/c;;2*1-5(2,3)4;;;;;;;;/h;;2*(H2,1,2,3,4);8*1H2/q2*+2;;;;;;;;;;/p-4
InChIKeyCIDQZDXMSQIQLI-UHFFFAOYSA-J
MW447.03 g/mol
LogP-9.28
Rot. Bonds

About iron(2+);manganese(2+);disulfate;octahydrate

iron(2+);manganese(2+);disulfate;octahydrate (PubChem CID 163485463) has the molecular formula H16FeMnO16S2 and a molecular weight of 447.03 g/mol. Its IUPAC name is iron(2+);manganese(2+);disulfate;octahydrate.

Molecular Properties

Compound Nameiron(2+);manganese(2+);disulfate;octahydrate
PubChem CID163485463
Molecular FormulaH16FeMnO16S2
Molecular Weight447.03 g/mol
Exact Mass446.86
IUPAC Nameiron(2+);manganese(2+);disulfate;octahydrate
SMILESO.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+2].[Mn+2]
InChIInChI=1S/Fe.Mn.2H2O4S.8H2O/c;;2*1-5(2,3)4;;;;;;;;/h;;2*(H2,1,2,3,4);8*1H2/q2*+2;;;;;;;;;;/p-4
InChIKeyCIDQZDXMSQIQLI-UHFFFAOYSA-J
XLogP-9.28
TPSA412.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.03
LogP ≤ 5-9.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

iron(2+);manganese(2+);disulfate
CID 162189705
bis(manganese(2+));disulfate;tetrahydrate
CID 175600410
iron(2+);manganese(2+);chloride;sulfate
CID 21281627
bis(manganese(2+)) disulfate
CID 19851277
sulfate trihydrate
CID 22613957
bis(iron(3+));trisulfate;tetrahydrate
CID 138961463
bis(iron(3+));trisulfate;henicosahydrate
CID 173056972
bis(ytterbium(3+));trisulfate;octahydrate
CID 25022290
dialuminum;trisulfate;dotriacontahydrate
CID 172707347
manganese(2+);bis(vanadium);hexasulfate
CID 173120869
tris(ytterbium(3+));disulfate;octahydrate
CID 131676103
copper;disulfate;hydrate
CID 44601134

Frequently Asked Questions

What is the IUPAC name of iron(2+);manganese(2+);disulfate;octahydrate?
The IUPAC name of iron(2+);manganese(2+);disulfate;octahydrate (CID 163485463) is iron(2+);manganese(2+);disulfate;octahydrate.
What is the SMILES notation for iron(2+);manganese(2+);disulfate;octahydrate?
The canonical SMILES for iron(2+);manganese(2+);disulfate;octahydrate is O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+2].[Mn+2].
What is the InChIKey of iron(2+);manganese(2+);disulfate;octahydrate?
The InChIKey is CIDQZDXMSQIQLI-UHFFFAOYSA-J. The full InChI is InChI=1S/Fe.Mn.2H2O4S.8H2O/c;;2*1-5(2,3)4;;;;;;;;/h;;2*(H2,1,2,3,4);8*1H2/q2*+2;;;;;;;;;;/p-4.
What are the key properties of iron(2+);manganese(2+);disulfate;octahydrate?
iron(2+);manganese(2+);disulfate;octahydrate has a molecular weight of 447.03 g/mol, XLogP of -9.28, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);manganese(2+);disulfate;octahydrate is sourced from PubChem (CID 163485463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).