dialuminum;iron;trisulfate

Al2FeO12S3 — CID 173073080

IUPACdialuminum;iron;trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Fe]
InChIInChI=1S/2Al.Fe.3H2O4S/c;;;3*1-5(2,3)4/h;;;3*(H2,1,2,3,4)/q2*+3;;;;/p-6
InChIKeyCIANULGURKRFAN-UHFFFAOYSA-H
MW398.00 g/mol
LogP-4.78
Rot. Bonds

About dialuminum;iron;trisulfate

dialuminum;iron;trisulfate (PubChem CID 173073080) has the molecular formula Al2FeO12S3 and a molecular weight of 398.00 g/mol. Its IUPAC name is dialuminum;iron;trisulfate.

Molecular Properties

Compound Namedialuminum;iron;trisulfate
PubChem CID173073080
Molecular FormulaAl2FeO12S3
Molecular Weight398.00 g/mol
Exact Mass397.75
IUPAC Namedialuminum;iron;trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Fe]
InChIInChI=1S/2Al.Fe.3H2O4S/c;;;3*1-5(2,3)4/h;;;3*(H2,1,2,3,4)/q2*+3;;;;/p-6
InChIKeyCIANULGURKRFAN-UHFFFAOYSA-H
XLogP-4.78
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.00
LogP ≤ 5-4.78
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

aluminum;lithium;sulfate
CID 23446975
dialuminum;trisulfate;tetrahydrate
CID 169423459
aluminum;gadolinium(3+);trisulfate
CID 159047443
dialuminum;trisulfate;dotriacontahydrate
CID 172707347
dialuminum;azane;trisulfate
CID 162155336
dialuminum;trisulfate;hexatriacontahydrate
CID 173430533
iron;nickel(2+);sulfate
CID 25253234
dialuminum;trisulfate;decahydrate
CID 157389097
aluminum;yttrium(3+);trisulfate
CID 157407961
hexadecasilver;octasulfate
CID 174664647
aluminum;potassium;hydroxide;sulfate
CID 160568468
dialuminum;calcium;hydride;trisulfate
CID 173168801

Frequently Asked Questions

What is the IUPAC name of dialuminum;iron;trisulfate?
The IUPAC name of dialuminum;iron;trisulfate (CID 173073080) is dialuminum;iron;trisulfate.
What is the SMILES notation for dialuminum;iron;trisulfate?
The canonical SMILES for dialuminum;iron;trisulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Fe].
What is the InChIKey of dialuminum;iron;trisulfate?
The InChIKey is CIANULGURKRFAN-UHFFFAOYSA-H. The full InChI is InChI=1S/2Al.Fe.3H2O4S/c;;;3*1-5(2,3)4/h;;;3*(H2,1,2,3,4)/q2*+3;;;;/p-6.
What are the key properties of dialuminum;iron;trisulfate?
dialuminum;iron;trisulfate has a molecular weight of 398.00 g/mol, XLogP of -4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;iron;trisulfate is sourced from PubChem (CID 173073080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).