calcium;sulfurous acid;sulfate;hydrate

H4CaO8S2 — CID 157259781

IUPACcalcium;sulfurous acid;sulfate;hydrate
SMILESO.O=S(=O)([O-])[O-].O=S(O)O.[Ca+2]
InChIInChI=1S/Ca.H2O4S.H2O3S.H2O/c;1-5(2,3)4;1-4(2)3;/h;(H2,1,2,3,4);(H2,1,2,3);1H2/q+2;;;/p-2
InChIKeyAXHZEXHANIWJIS-UHFFFAOYSA-L
MW236.24 g/mol
LogP-2.86
Rot. Bonds

About calcium;sulfurous acid;sulfate;hydrate

calcium;sulfurous acid;sulfate;hydrate (PubChem CID 157259781) has the molecular formula H4CaO8S2 and a molecular weight of 236.24 g/mol. Its IUPAC name is calcium;sulfurous acid;sulfate;hydrate.

Molecular Properties

Compound Namecalcium;sulfurous acid;sulfate;hydrate
PubChem CID157259781
Molecular FormulaH4CaO8S2
Molecular Weight236.24 g/mol
Exact Mass235.90
IUPAC Namecalcium;sulfurous acid;sulfate;hydrate
SMILESO.O=S(=O)([O-])[O-].O=S(O)O.[Ca+2]
InChIInChI=1S/Ca.H2O4S.H2O3S.H2O/c;1-5(2,3)4;1-4(2)3;/h;(H2,1,2,3,4);(H2,1,2,3);1H2/q+2;;;/p-2
InChIKeyAXHZEXHANIWJIS-UHFFFAOYSA-L
XLogP-2.86
TPSA169.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

calcium;sulfurous acid;sulfate
CID 157188643
calcium;sulfur trioxide;sulfate
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calcium;sulfate;heptahydrate
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CID 160810730
calcium;silanide;sulfate;dihydrate
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sulfate trihydrate
CID 22613957
dicalcium;sulfate
CID 23431966
molybdenum trisulfate
CID 23513550
calcium;hydride;sulfuric acid;sulfurous acid
CID 173085822
CID 174708541
CID 174708541
diazanium;sodium;hydrogen sulfite;bis(iron(2+));trisulfate
CID 173376554

Frequently Asked Questions

What is the IUPAC name of calcium;sulfurous acid;sulfate;hydrate?
The IUPAC name of calcium;sulfurous acid;sulfate;hydrate (CID 157259781) is calcium;sulfurous acid;sulfate;hydrate.
What is the SMILES notation for calcium;sulfurous acid;sulfate;hydrate?
The canonical SMILES for calcium;sulfurous acid;sulfate;hydrate is O.O=S(=O)([O-])[O-].O=S(O)O.[Ca+2].
What is the InChIKey of calcium;sulfurous acid;sulfate;hydrate?
The InChIKey is AXHZEXHANIWJIS-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.H2O4S.H2O3S.H2O/c;1-5(2,3)4;1-4(2)3;/h;(H2,1,2,3,4);(H2,1,2,3);1H2/q+2;;;/p-2.
What are the key properties of calcium;sulfurous acid;sulfate;hydrate?
calcium;sulfurous acid;sulfate;hydrate has a molecular weight of 236.24 g/mol, XLogP of -2.86, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sulfurous acid;sulfate;hydrate is sourced from PubChem (CID 157259781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).