calcium;magnesium;iron(2+);chloride;sulfate

CaClFeMgO4S+3 — CID 172808696

IUPACcalcium;magnesium;iron(2+);chloride;sulfate
SMILESO=S(=O)([O-])[O-].[Ca+2].[Cl-].[Fe+2].[Mg+2]
InChIInChI=1S/Ca.ClH.Fe.Mg.H2O4S/c;;;;1-5(2,3)4/h;1H;;;(H2,1,2,3,4)/q+2;;2*+2;/p-3
InChIKeyRWEWCILAHAYDJU-UHFFFAOYSA-K
MW251.74 g/mol
LogP-5.10
Rot. Bonds

About calcium;magnesium;iron(2+);chloride;sulfate

calcium;magnesium;iron(2+);chloride;sulfate (PubChem CID 172808696) has the molecular formula CaClFeMgO4S+3 and a molecular weight of 251.74 g/mol. Its IUPAC name is calcium;magnesium;iron(2+);chloride;sulfate.

Molecular Properties

Compound Namecalcium;magnesium;iron(2+);chloride;sulfate
PubChem CID172808696
Molecular FormulaCaClFeMgO4S+3
Molecular Weight251.74 g/mol
Exact Mass250.80
IUPAC Namecalcium;magnesium;iron(2+);chloride;sulfate
SMILESO=S(=O)([O-])[O-].[Ca+2].[Cl-].[Fe+2].[Mg+2]
InChIInChI=1S/Ca.ClH.Fe.Mg.H2O4S/c;;;;1-5(2,3)4/h;1H;;;(H2,1,2,3,4)/q+2;;2*+2;/p-3
InChIKeyRWEWCILAHAYDJU-UHFFFAOYSA-K
XLogP-5.10
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 5-5.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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magnesium;bis(iron(3+));dichloride;trisulfate
CID 174891145
molybdenum trisulfate
CID 23513550
dicalcium;sulfate
CID 23431966
magnesium;sulfate;hydrobromide
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magnesium;methane;sulfate
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dimagnesium;diiodide;sulfate
CID 175422505
iron(2+);manganese(2+);disulfate
CID 162189705
magnesium;lead(2+);disulfate
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Frequently Asked Questions

What is the IUPAC name of calcium;magnesium;iron(2+);chloride;sulfate?
The IUPAC name of calcium;magnesium;iron(2+);chloride;sulfate (CID 172808696) is calcium;magnesium;iron(2+);chloride;sulfate.
What is the SMILES notation for calcium;magnesium;iron(2+);chloride;sulfate?
The canonical SMILES for calcium;magnesium;iron(2+);chloride;sulfate is O=S(=O)([O-])[O-].[Ca+2].[Cl-].[Fe+2].[Mg+2].
What is the InChIKey of calcium;magnesium;iron(2+);chloride;sulfate?
The InChIKey is RWEWCILAHAYDJU-UHFFFAOYSA-K. The full InChI is InChI=1S/Ca.ClH.Fe.Mg.H2O4S/c;;;;1-5(2,3)4/h;1H;;;(H2,1,2,3,4)/q+2;;2*+2;/p-3.
What are the key properties of calcium;magnesium;iron(2+);chloride;sulfate?
calcium;magnesium;iron(2+);chloride;sulfate has a molecular weight of 251.74 g/mol, XLogP of -5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;magnesium;iron(2+);chloride;sulfate is sourced from PubChem (CID 172808696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).