bis(barium(2+));hydrogen sulfate;phosphate

HBa2O8PS — CID 158393745

IUPACbis(barium(2+));hydrogen sulfate;phosphate
SMILESO=P([O-])([O-])[O-].O=S(=O)([O-])O.[Ba+2].[Ba+2]
InChIInChI=1S/2Ba.H3O4P.H2O4S/c;;2*1-5(2,3)4/h;;(H3,1,2,3,4);(H2,1,2,3,4)/q2*+2;;/p-4
InChIKeyGXHDEPWZYVOSHI-UHFFFAOYSA-J
MW466.70 g/mol
LogP-4.58
Rot. Bonds

About bis(barium(2+));hydrogen sulfate;phosphate

bis(barium(2+));hydrogen sulfate;phosphate (PubChem CID 158393745) has the molecular formula HBa2O8PS and a molecular weight of 466.70 g/mol. Its IUPAC name is bis(barium(2+));hydrogen sulfate;phosphate.

Molecular Properties

Compound Namebis(barium(2+));hydrogen sulfate;phosphate
PubChem CID158393745
Molecular FormulaHBa2O8PS
Molecular Weight466.70 g/mol
Exact Mass467.72
IUPAC Namebis(barium(2+));hydrogen sulfate;phosphate
SMILESO=P([O-])([O-])[O-].O=S(=O)([O-])O.[Ba+2].[Ba+2]
InChIInChI=1S/2Ba.H3O4P.H2O4S/c;;2*1-5(2,3)4/h;;(H3,1,2,3,4);(H2,1,2,3,4)/q2*+2;;/p-4
InChIKeyGXHDEPWZYVOSHI-UHFFFAOYSA-J
XLogP-4.58
TPSA163.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.70
LogP ≤ 5-4.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

calcium;zinc;hydrogen sulfate;phosphate
CID 162177681
azanium;magnesium;potassium;hydrogen sulfate;sulfuric acid;phosphate
CID 158376343
disodium;azane;dihydrogen phosphate;hydrogen sulfate
CID 174831334
dicalcium;phosphate;sulfate
CID 19375376
aluminum;phosphate;sulfate
CID 18435162
sodium;azane;hydrogen sulfate;phosphoric acid
CID 174408552
hydrogen sulfate;zirconium(4+)
CID 11213772
strontium hydrogen sulfate
CID 160697720
calcium;trizinc;diphosphate;sulfate
CID 173302517
barium(2+);phosphoric acid;sulfate
CID 158725602
potassium;copper(1+);phosphate;sulfate
CID 23088390
trisodium;carbonic acid;sulfuric acid;phosphate
CID 173387639

Frequently Asked Questions

What is the IUPAC name of bis(barium(2+));hydrogen sulfate;phosphate?
The IUPAC name of bis(barium(2+));hydrogen sulfate;phosphate (CID 158393745) is bis(barium(2+));hydrogen sulfate;phosphate.
What is the SMILES notation for bis(barium(2+));hydrogen sulfate;phosphate?
The canonical SMILES for bis(barium(2+));hydrogen sulfate;phosphate is O=P([O-])([O-])[O-].O=S(=O)([O-])O.[Ba+2].[Ba+2].
What is the InChIKey of bis(barium(2+));hydrogen sulfate;phosphate?
The InChIKey is GXHDEPWZYVOSHI-UHFFFAOYSA-J. The full InChI is InChI=1S/2Ba.H3O4P.H2O4S/c;;2*1-5(2,3)4/h;;(H3,1,2,3,4);(H2,1,2,3,4)/q2*+2;;/p-4.
What are the key properties of bis(barium(2+));hydrogen sulfate;phosphate?
bis(barium(2+));hydrogen sulfate;phosphate has a molecular weight of 466.70 g/mol, XLogP of -4.58, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(barium(2+));hydrogen sulfate;phosphate is sourced from PubChem (CID 158393745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).