calcium;magnesium;acetate;sulfate

C2H3CaMgO6S+ — CID 161125656

IUPACcalcium;magnesium;acetate;sulfate
SMILESCC(=O)[O-].O=S(=O)([O-])[O-].[Ca+2].[Mg+2]
InChIInChI=1S/C2H4O2.Ca.Mg.H2O4S/c1-2(3)4;;;1-5(2,3)4/h1H3,(H,3,4);;;(H2,1,2,3,4)/q;2*+2;/p-3
InChIKeyULNGIROTSCTUCH-UHFFFAOYSA-K
MW219.49 g/mol
LogP-3.34
Rot. Bonds

About calcium;magnesium;acetate;sulfate

calcium;magnesium;acetate;sulfate (PubChem CID 161125656) has the molecular formula C2H3CaMgO6S+ and a molecular weight of 219.49 g/mol. Its IUPAC name is calcium;magnesium;acetate;sulfate.

Molecular Properties

Compound Namecalcium;magnesium;acetate;sulfate
PubChem CID161125656
Molecular FormulaC2H3CaMgO6S+
Molecular Weight219.49 g/mol
Exact Mass218.91
IUPAC Namecalcium;magnesium;acetate;sulfate
SMILESCC(=O)[O-].O=S(=O)([O-])[O-].[Ca+2].[Mg+2]
InChIInChI=1S/C2H4O2.Ca.Mg.H2O4S/c1-2(3)4;;;1-5(2,3)4/h1H3,(H,3,4);;;(H2,1,2,3,4)/q;2*+2;/p-3
InChIKeyULNGIROTSCTUCH-UHFFFAOYSA-K
XLogP-3.34
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.49
LogP ≤ 5-3.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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calcium;sulfuric acid;diacetate
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tricalcium diacetate
CID 19804487
calcium;manganese(2+);carbonate;sulfate
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CID 19433381
magnesium;methanolate;acetate
CID 140982127
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CID 160849011

Frequently Asked Questions

What is the IUPAC name of calcium;magnesium;acetate;sulfate?
The IUPAC name of calcium;magnesium;acetate;sulfate (CID 161125656) is calcium;magnesium;acetate;sulfate.
What is the SMILES notation for calcium;magnesium;acetate;sulfate?
The canonical SMILES for calcium;magnesium;acetate;sulfate is CC(=O)[O-].O=S(=O)([O-])[O-].[Ca+2].[Mg+2].
What is the InChIKey of calcium;magnesium;acetate;sulfate?
The InChIKey is ULNGIROTSCTUCH-UHFFFAOYSA-K. The full InChI is InChI=1S/C2H4O2.Ca.Mg.H2O4S/c1-2(3)4;;;1-5(2,3)4/h1H3,(H,3,4);;;(H2,1,2,3,4)/q;2*+2;/p-3.
What are the key properties of calcium;magnesium;acetate;sulfate?
calcium;magnesium;acetate;sulfate has a molecular weight of 219.49 g/mol, XLogP of -3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;magnesium;acetate;sulfate is sourced from PubChem (CID 161125656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).