calcium;sulfurous acid;sulfate

H2CaO7S2 — CID 157188643

IUPACcalcium;sulfurous acid;sulfate
SMILESO=S(=O)([O-])[O-].O=S(O)O.[Ca+2]
InChIInChI=1S/Ca.H2O4S.H2O3S/c;1-5(2,3)4;1-4(2)3/h;(H2,1,2,3,4);(H2,1,2,3)/q+2;;/p-2
InChIKeyAPKVNXZSDFMOME-UHFFFAOYSA-L
MW218.22 g/mol
LogP-2.04
Rot. Bonds

About calcium;sulfurous acid;sulfate

calcium;sulfurous acid;sulfate (PubChem CID 157188643) has the molecular formula H2CaO7S2 and a molecular weight of 218.22 g/mol. Its IUPAC name is calcium;sulfurous acid;sulfate.

Molecular Properties

Compound Namecalcium;sulfurous acid;sulfate
PubChem CID157188643
Molecular FormulaH2CaO7S2
Molecular Weight218.22 g/mol
Exact Mass217.89
IUPAC Namecalcium;sulfurous acid;sulfate
SMILESO=S(=O)([O-])[O-].O=S(O)O.[Ca+2]
InChIInChI=1S/Ca.H2O4S.H2O3S/c;1-5(2,3)4;1-4(2)3/h;(H2,1,2,3,4);(H2,1,2,3)/q+2;;/p-2
InChIKeyAPKVNXZSDFMOME-UHFFFAOYSA-L
XLogP-2.04
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-2.04
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;hydrate
CID 157259781
calcium;sulfur trioxide;sulfate
CID 158621545
copper;sodium;hydrogen sulfite;sulfate
CID 160627892
molybdenum trisulfate
CID 23513550
dicalcium;sulfate
CID 23431966
calcium;hydride;sulfuric acid;sulfurous acid
CID 173085822
diazanium;sodium;hydrogen sulfite;bis(iron(2+));trisulfate
CID 173376554
CID 174708541
CID 174708541
decacalcium;sulfuric acid;decasulfate
CID 173083676
dicalcium;sulfurous acid;disulfite
CID 174940805
sulfuric acid;sulfurous acid
CID 172712432
disodium;sulfonatooxy sulfate;sulfurous acid
CID 22019774

Frequently Asked Questions

What is the IUPAC name of calcium;sulfurous acid;sulfate?
The IUPAC name of calcium;sulfurous acid;sulfate (CID 157188643) is calcium;sulfurous acid;sulfate.
What is the SMILES notation for calcium;sulfurous acid;sulfate?
The canonical SMILES for calcium;sulfurous acid;sulfate is O=S(=O)([O-])[O-].O=S(O)O.[Ca+2].
What is the InChIKey of calcium;sulfurous acid;sulfate?
The InChIKey is APKVNXZSDFMOME-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.H2O4S.H2O3S/c;1-5(2,3)4;1-4(2)3/h;(H2,1,2,3,4);(H2,1,2,3)/q+2;;/p-2.
What are the key properties of calcium;sulfurous acid;sulfate?
calcium;sulfurous acid;sulfate has a molecular weight of 218.22 g/mol, XLogP of -2.04, 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 is sourced from PubChem (CID 157188643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).