dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate

Ca2Cr3Cu2O24S3Zn2 — CID 173097154

IUPACdicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=[Cr](=O)([O-])[O-].O=[Cr](=O)([O-])[O-].O=[Cr](=O)([O-])[O-].[Ca+2].[Ca+2].[Cu+2].[Cu+2].[Zn+2].[Zn+2]
InChIInChI=1S/2Ca.3Cr.2Cu.3H2O4S.12O.2Zn/c;;;;;;;3*1-5(2,3)4;;;;;;;;;;;;;;/h;;;;;;;3*(H2,1,2,3,4);;;;;;;;;;;;;;/q2*+2;;;;2*+2;;;;;;;;;;6*-1;2*+2/p-6
InChIKeyCXDVWEMUIURHSY-UHFFFAOYSA-H
MW974.19 g/mol
LogP-12.64
Rot. Bonds

About dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate

dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate (PubChem CID 173097154) has the molecular formula Ca2Cr3Cu2O24S3Zn2 and a molecular weight of 974.19 g/mol. Its IUPAC name is dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate.

Molecular Properties

Compound Namedicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate
PubChem CID173097154
Molecular FormulaCa2Cr3Cu2O24S3Zn2
Molecular Weight974.19 g/mol
Exact Mass969.26
IUPAC Namedicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=[Cr](=O)([O-])[O-].O=[Cr](=O)([O-])[O-].O=[Cr](=O)([O-])[O-].[Ca+2].[Ca+2].[Cu+2].[Cu+2].[Zn+2].[Zn+2]
InChIInChI=1S/2Ca.3Cr.2Cu.3H2O4S.12O.2Zn/c;;;;;;;3*1-5(2,3)4;;;;;;;;;;;;;;/h;;;;;;;3*(H2,1,2,3,4);;;;;;;;;;;;;;/q2*+2;;;;2*+2;;;;;;;;;;6*-1;2*+2/p-6
InChIKeyCXDVWEMUIURHSY-UHFFFAOYSA-H
XLogP-12.64
TPSA481.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.19
LogP ≤ 5-12.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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

calcium;copper;dizinc;cadmium(2+);dioxido(dioxo)chromium;sulfate
CID 160835923
dicalcium;copper;cadmium(2+);dioxido(dioxo)chromium;sulfate
CID 172702995
calcium;cadmium(2+);dioxido(dioxo)chromium;sulfate
CID 160906736
distrontium;dioxido(dioxo)chromium;sulfate
CID 159434043
calcium;copper;dizinc;cadmium(2+);pentakis(dioxido(dioxo)chromium)
CID 159500133
copper;zinc;bis(dioxido(dioxo)chromium)
CID 20544351
calcium;zinc;dichloride;sulfate
CID 174360768
molybdenum trisulfate
CID 23513550
octacosacopper;pentasulfate
CID 173053964
dicalcium bis(dioxido(dioxo)chromium)
CID 159677677
dicalcium;sulfate
CID 23431966
silver;zinc;sulfate
CID 157447446

Frequently Asked Questions

What is the IUPAC name of dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate?
The IUPAC name of dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate (CID 173097154) is dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate.
What is the SMILES notation for dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate?
The canonical SMILES for dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=[Cr](=O)([O-])[O-].O=[Cr](=O)([O-])[O-].O=[Cr](=O)([O-])[O-].[Ca+2].[Ca+2].[Cu+2].[Cu+2].[Zn+2].[Zn+2].
What is the InChIKey of dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate?
The InChIKey is CXDVWEMUIURHSY-UHFFFAOYSA-H. The full InChI is InChI=1S/2Ca.3Cr.2Cu.3H2O4S.12O.2Zn/c;;;;;;;3*1-5(2,3)4;;;;;;;;;;;;;;/h;;;;;;;3*(H2,1,2,3,4);;;;;;;;;;;;;;/q2*+2;;;;2*+2;;;;;;;;;;6*-1;2*+2/p-6.
What are the key properties of dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate?
dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate has a molecular weight of 974.19 g/mol, XLogP of -12.64, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;dicopper;dizinc;tris(dioxido(dioxo)chromium);trisulfate is sourced from PubChem (CID 173097154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).