calcium;sulfur trioxide;sulfate

CaO7S2 — CID 158621545

IUPACcalcium;sulfur trioxide;sulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)=O.[Ca+2]
InChIInChI=1S/Ca.H2O4S.O3S/c;1-5(2,3)4;1-4(2)3/h;(H2,1,2,3,4);/q+2;;/p-2
InChIKeyHYBFHSPYICPGKD-UHFFFAOYSA-L
MW216.20 g/mol
LogP-2.72
Rot. Bonds

About calcium;sulfur trioxide;sulfate

calcium;sulfur trioxide;sulfate (PubChem CID 158621545) has the molecular formula CaO7S2 and a molecular weight of 216.20 g/mol. Its IUPAC name is calcium;sulfur trioxide;sulfate.

Molecular Properties

Compound Namecalcium;sulfur trioxide;sulfate
PubChem CID158621545
Molecular FormulaCaO7S2
Molecular Weight216.20 g/mol
Exact Mass215.87
IUPAC Namecalcium;sulfur trioxide;sulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)=O.[Ca+2]
InChIInChI=1S/Ca.H2O4S.O3S/c;1-5(2,3)4;1-4(2)3/h;(H2,1,2,3,4);/q+2;;/p-2
InChIKeyHYBFHSPYICPGKD-UHFFFAOYSA-L
XLogP-2.72
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;sulfur trioxide;sulfate?
The IUPAC name of calcium;sulfur trioxide;sulfate (CID 158621545) is calcium;sulfur trioxide;sulfate.
What is the SMILES notation for calcium;sulfur trioxide;sulfate?
The canonical SMILES for calcium;sulfur trioxide;sulfate is O=S(=O)([O-])[O-].O=S(=O)=O.[Ca+2].
What is the InChIKey of calcium;sulfur trioxide;sulfate?
The InChIKey is HYBFHSPYICPGKD-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.H2O4S.O3S/c;1-5(2,3)4;1-4(2)3/h;(H2,1,2,3,4);/q+2;;/p-2.
What are the key properties of calcium;sulfur trioxide;sulfate?
calcium;sulfur trioxide;sulfate has a molecular weight of 216.20 g/mol, XLogP of -2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sulfur trioxide;sulfate is sourced from PubChem (CID 158621545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).