iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid

H4FeO15S4 — CID 173385794

IUPACiron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid
SMILESO=S(=O)(O)O.O=S(=O)([O-])OOS(=O)(=O)[O-].O=S(O)O.[Fe+2]
InChIInChI=1S/Fe.H2O8S2.H2O4S.H2O3S/c;1-9(2,3)7-8-10(4,5)6;1-5(2,3)4;1-4(2)3/h;(H,1,2,3)(H,4,5,6);(H2,1,2,3,4);(H2,1,2,3)/q+2;;;/p-2
InChIKeySSQHCZTVLWVIKU-UHFFFAOYSA-L
MW428.13 g/mol
LogP-3.12
Rot. Bonds3

About iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid

iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid (PubChem CID 173385794) has the molecular formula H4FeO15S4 and a molecular weight of 428.13 g/mol. Its IUPAC name is iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid.

Molecular Properties

Compound Nameiron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid
PubChem CID173385794
Molecular FormulaH4FeO15S4
Molecular Weight428.13 g/mol
Exact Mass427.78
IUPAC Nameiron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid
SMILESO=S(=O)(O)O.O=S(=O)([O-])OOS(=O)(=O)[O-].O=S(O)O.[Fe+2]
InChIInChI=1S/Fe.H2O8S2.H2O4S.H2O3S/c;1-9(2,3)7-8-10(4,5)6;1-5(2,3)4;1-4(2)3/h;(H,1,2,3)(H,4,5,6);(H2,1,2,3,4);(H2,1,2,3)/q+2;;;/p-2
InChIKeySSQHCZTVLWVIKU-UHFFFAOYSA-L
XLogP-3.12
TPSA264.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.13
LogP ≤ 5-3.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;sulfonatooxy sulfate;sulfurous acid
CID 22019774
dipotassium;sulfonatooxy sulfate;sulfuric acid
CID 91756367
trisodium;hydrogen peroxide;hydrogen sulfite;sulfonatooxy sulfate
CID 173499808
sulfuric acid;sulfurous acid
CID 172712432
lithium;potassium;sulfonatooxy sulfate
CID 175555490
bis(rubidium(1+));sulfonatooxy sulfate
CID 18406061
strontium sulfonatooxy sulfate
CID 21114005
dicalcium sulfonatooxy sulfate
CID 159780487
dipotassium;sulfonatooxy sulfate
CID 516926
calcium;sulfurous acid;sulfate
CID 157188643
disodium;azane;sulfonatooxy sulfate
CID 174725660
calcium;hydride;sulfuric acid;sulfurous acid
CID 173085822

Frequently Asked Questions

What is the IUPAC name of iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid?
The IUPAC name of iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid (CID 173385794) is iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid.
What is the SMILES notation for iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid?
The canonical SMILES for iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid is O=S(=O)(O)O.O=S(=O)([O-])OOS(=O)(=O)[O-].O=S(O)O.[Fe+2].
What is the InChIKey of iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid?
The InChIKey is SSQHCZTVLWVIKU-UHFFFAOYSA-L. The full InChI is InChI=1S/Fe.H2O8S2.H2O4S.H2O3S/c;1-9(2,3)7-8-10(4,5)6;1-5(2,3)4;1-4(2)3/h;(H,1,2,3)(H,4,5,6);(H2,1,2,3,4);(H2,1,2,3)/q+2;;;/p-2.
What are the key properties of iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid?
iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid has a molecular weight of 428.13 g/mol, XLogP of -3.12, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid is sourced from PubChem (CID 173385794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).