barium(2+);phosphoric acid;sulfate

H3BaO8PS — CID 158725602

IUPACbarium(2+);phosphoric acid;sulfate
SMILESO=P(O)(O)O.O=S(=O)([O-])[O-].[Ba+2]
InChIInChI=1S/Ba.H3O4P.H2O4S/c;2*1-5(2,3)4/h;(H3,1,2,3,4);(H2,1,2,3,4)/q+2;;/p-2
InChIKeyIKLOZJCLHPJRPG-UHFFFAOYSA-L
MW331.39 g/mol
LogP-2.65
Rot. Bonds

About barium(2+);phosphoric acid;sulfate

barium(2+);phosphoric acid;sulfate (PubChem CID 158725602) has the molecular formula H3BaO8PS and a molecular weight of 331.39 g/mol. Its IUPAC name is barium(2+);phosphoric acid;sulfate.

Molecular Properties

Compound Namebarium(2+);phosphoric acid;sulfate
PubChem CID158725602
Molecular FormulaH3BaO8PS
Molecular Weight331.39 g/mol
Exact Mass331.83
IUPAC Namebarium(2+);phosphoric acid;sulfate
SMILESO=P(O)(O)O.O=S(=O)([O-])[O-].[Ba+2]
InChIInChI=1S/Ba.H3O4P.H2O4S/c;2*1-5(2,3)4/h;(H3,1,2,3,4);(H2,1,2,3,4)/q+2;;/p-2
InChIKeyIKLOZJCLHPJRPG-UHFFFAOYSA-L
XLogP-2.65
TPSA158.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 5-2.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 173126814
bis(barium(2+));hydrogen sulfate;phosphate
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Frequently Asked Questions

What is the IUPAC name of barium(2+);phosphoric acid;sulfate?
The IUPAC name of barium(2+);phosphoric acid;sulfate (CID 158725602) is barium(2+);phosphoric acid;sulfate.
What is the SMILES notation for barium(2+);phosphoric acid;sulfate?
The canonical SMILES for barium(2+);phosphoric acid;sulfate is O=P(O)(O)O.O=S(=O)([O-])[O-].[Ba+2].
What is the InChIKey of barium(2+);phosphoric acid;sulfate?
The InChIKey is IKLOZJCLHPJRPG-UHFFFAOYSA-L. The full InChI is InChI=1S/Ba.H3O4P.H2O4S/c;2*1-5(2,3)4/h;(H3,1,2,3,4);(H2,1,2,3,4)/q+2;;/p-2.
What are the key properties of barium(2+);phosphoric acid;sulfate?
barium(2+);phosphoric acid;sulfate has a molecular weight of 331.39 g/mol, XLogP of -2.65, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);phosphoric acid;sulfate is sourced from PubChem (CID 158725602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).