dicalcium;sulfate

Ca2O4S+2 — CID 23431966

IUPACdicalcium;sulfate
SMILESO=S(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+2;/p-2
InChIKeyCCDJJPXRELVTNU-UHFFFAOYSA-L
MW176.22 g/mol
LogP-2.10
Rot. Bonds

About dicalcium;sulfate

dicalcium;sulfate (PubChem CID 23431966) has the molecular formula Ca2O4S+2 and a molecular weight of 176.22 g/mol. Its IUPAC name is dicalcium;sulfate.

Molecular Properties

Compound Namedicalcium;sulfate
PubChem CID23431966
Molecular FormulaCa2O4S+2
Molecular Weight176.22 g/mol
Exact Mass175.88
IUPAC Namedicalcium;sulfate
SMILESO=S(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+2;/p-2
InChIKeyCCDJJPXRELVTNU-UHFFFAOYSA-L
XLogP-2.10
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;zinc;dichloride;sulfate
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dicalcium;hydroxide;sulfate;hydrate
CID 160810730
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CID 161253468
calcium;potassium;hydroxide;sulfate
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Frequently Asked Questions

What is the IUPAC name of dicalcium;sulfate?
The IUPAC name of dicalcium;sulfate (CID 23431966) is dicalcium;sulfate.
What is the SMILES notation for dicalcium;sulfate?
The canonical SMILES for dicalcium;sulfate is O=S(=O)([O-])[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;sulfate?
The InChIKey is CCDJJPXRELVTNU-UHFFFAOYSA-L. The full InChI is InChI=1S/2Ca.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+2;/p-2.
What are the key properties of dicalcium;sulfate?
dicalcium;sulfate has a molecular weight of 176.22 g/mol, XLogP of -2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;sulfate is sourced from PubChem (CID 23431966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).