calcium;trizinc;diphosphate;sulfate

CaO12P2SZn3 — CID 173302517

IUPACcalcium;trizinc;diphosphate;sulfate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=S(=O)([O-])[O-].[Ca+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/Ca.2H3O4P.H2O4S.3Zn/c;3*1-5(2,3)4;;;/h;2*(H3,1,2,3,4);(H2,1,2,3,4);;;/q+2;;;;3*+2/p-8
InChIKeyCKEPSGTYOYLERB-UHFFFAOYSA-F
MW522.25 g/mol
LogP-7.38
Rot. Bonds

About calcium;trizinc;diphosphate;sulfate

calcium;trizinc;diphosphate;sulfate (PubChem CID 173302517) has the molecular formula CaO12P2SZn3 and a molecular weight of 522.25 g/mol. Its IUPAC name is calcium;trizinc;diphosphate;sulfate.

Molecular Properties

Compound Namecalcium;trizinc;diphosphate;sulfate
PubChem CID173302517
Molecular FormulaCaO12P2SZn3
Molecular Weight522.25 g/mol
Exact Mass517.61
IUPAC Namecalcium;trizinc;diphosphate;sulfate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=S(=O)([O-])[O-].[Ca+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/Ca.2H3O4P.H2O4S.3Zn/c;3*1-5(2,3)4;;;/h;2*(H3,1,2,3,4);(H2,1,2,3,4);;;/q+2;;;;3*+2/p-8
InChIKeyCKEPSGTYOYLERB-UHFFFAOYSA-F
XLogP-7.38
TPSA252.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.25
LogP ≤ 5-7.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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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calcium;zinc;hydrogen sulfate;phosphate
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tricalcium;silver;phosphate
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azanium;calcium;dihydrogen phosphate;sulfate
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calcium;zinc;dichloride;sulfate
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silver;zinc;zirconium;phosphate
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Frequently Asked Questions

What is the IUPAC name of calcium;trizinc;diphosphate;sulfate?
The IUPAC name of calcium;trizinc;diphosphate;sulfate (CID 173302517) is calcium;trizinc;diphosphate;sulfate.
What is the SMILES notation for calcium;trizinc;diphosphate;sulfate?
The canonical SMILES for calcium;trizinc;diphosphate;sulfate is O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=S(=O)([O-])[O-].[Ca+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of calcium;trizinc;diphosphate;sulfate?
The InChIKey is CKEPSGTYOYLERB-UHFFFAOYSA-F. The full InChI is InChI=1S/Ca.2H3O4P.H2O4S.3Zn/c;3*1-5(2,3)4;;;/h;2*(H3,1,2,3,4);(H2,1,2,3,4);;;/q+2;;;;3*+2/p-8.
What are the key properties of calcium;trizinc;diphosphate;sulfate?
calcium;trizinc;diphosphate;sulfate has a molecular weight of 522.25 g/mol, XLogP of -7.38, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;trizinc;diphosphate;sulfate is sourced from PubChem (CID 173302517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).