hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate

H5FeO20S5 — CID 19609642

IUPAChydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate
SMILESO=S(=O)(O)OOS(=O)(=O)O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.[Fe+3]
InChIInChI=1S/Fe.H2O8S2.3H2O4S/c;1-9(2,3)7-8-10(4,5)6;3*1-5(2,3)4/h;(H,1,2,3)(H,4,5,6);3*(H2,1,2,3,4)/q+3;;;;/p-3
InChIKeyYLFFEJLRFNWSBN-UHFFFAOYSA-K
MW541.20 g/mol
LogP-4.45
Rot. Bonds3

About hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate

hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate (PubChem CID 19609642) has the molecular formula H5FeO20S5 and a molecular weight of 541.20 g/mol. Its IUPAC name is hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate.

Molecular Properties

Compound Namehydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate
PubChem CID19609642
Molecular FormulaH5FeO20S5
Molecular Weight541.20 g/mol
Exact Mass540.73
IUPAC Namehydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate
SMILESO=S(=O)(O)OOS(=O)(=O)O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.[Fe+3]
InChIInChI=1S/Fe.H2O8S2.3H2O4S/c;1-9(2,3)7-8-10(4,5)6;3*1-5(2,3)4/h;(H,1,2,3)(H,4,5,6);3*(H2,1,2,3,4)/q+3;;;;/p-3
InChIKeyYLFFEJLRFNWSBN-UHFFFAOYSA-K
XLogP-4.45
TPSA359.49 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.20
LogP ≤ 5-4.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sulfooxy hydrogen sulfate
CID 24413
sulfooxy hydrogen sulfate;hydrobromide
CID 172791848
sodium;sulfooxy hydrogen sulfate;hydroxide
CID 159457891
azane;sulfooxy hydrogen sulfate;hydrochloride
CID 173178909
potassium;hydride;sulfooxy hydrogen sulfate
CID 175284935
CID 175199933
CID 175199933
sodium;formaldehyde;hydride;sulfooxy hydrogen sulfate
CID 173280994
hydrogen sulfate;zirconium(4+)
CID 11213772
strontium hydrogen sulfate
CID 160697720
diazanium;sulfooxy sulfate;acetate
CID 140672983
azane;phosphoric acid;sulfooxy hydrogen sulfate
CID 175303783
CID 174413776
CID 174413776

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate?
The IUPAC name of hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate (CID 19609642) is hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate.
What is the SMILES notation for hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate?
The canonical SMILES for hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate is O=S(=O)(O)OOS(=O)(=O)O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.[Fe+3].
What is the InChIKey of hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate?
The InChIKey is YLFFEJLRFNWSBN-UHFFFAOYSA-K. The full InChI is InChI=1S/Fe.H2O8S2.3H2O4S/c;1-9(2,3)7-8-10(4,5)6;3*1-5(2,3)4/h;(H,1,2,3)(H,4,5,6);3*(H2,1,2,3,4)/q+3;;;;/p-3.
What are the key properties of hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate?
hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate has a molecular weight of 541.20 g/mol, XLogP of -4.45, 3 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;iron(3+);sulfooxy hydrogen sulfate is sourced from PubChem (CID 19609642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).