tris(barium(2+));sulfuric acid;trisulfate

H34Ba3O80S20 — CID 173274297

IUPACtris(barium(2+));sulfuric acid;trisulfate
SMILESO=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2]
InChIInChI=1S/3Ba.20H2O4S/c;;;20*1-5(2,3)4/h;;;20*(H2,1,2,3,4)/q3*+2;;;;;;;;;;;;;;;;;;;;/p-6
InChIKeyYQNSOZVWOOFRMM-UHFFFAOYSA-H
MW2367.52 g/mol
LogP-16.25
Rot. Bonds

About tris(barium(2+));sulfuric acid;trisulfate

tris(barium(2+));sulfuric acid;trisulfate (PubChem CID 173274297) has the molecular formula H34Ba3O80S20 and a molecular weight of 2367.52 g/mol. Its IUPAC name is tris(barium(2+));sulfuric acid;trisulfate.

Molecular Properties

Compound Nametris(barium(2+));sulfuric acid;trisulfate
PubChem CID173274297
Molecular FormulaH34Ba3O80S20
Molecular Weight2367.52 g/mol
Exact Mass2367.02
IUPAC Nametris(barium(2+));sulfuric acid;trisulfate
SMILESO=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2]
InChIInChI=1S/3Ba.20H2O4S/c;;;20*1-5(2,3)4/h;;;20*(H2,1,2,3,4)/q3*+2;;;;;;;;;;;;;;;;;;;;/p-6
InChIKeyYQNSOZVWOOFRMM-UHFFFAOYSA-H
XLogP-16.25
TPSA1508.98 Ų
H-Bond Donors34
H-Bond Acceptors46
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002367.52
LogP ≤ 5-16.25
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'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 160674423
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triazanium;sulfuric acid;chloride;sulfate
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copper;selane;sulfuric acid;sulfate
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Frequently Asked Questions

What is the IUPAC name of tris(barium(2+));sulfuric acid;trisulfate?
The IUPAC name of tris(barium(2+));sulfuric acid;trisulfate (CID 173274297) is tris(barium(2+));sulfuric acid;trisulfate.
What is the SMILES notation for tris(barium(2+));sulfuric acid;trisulfate?
The canonical SMILES for tris(barium(2+));sulfuric acid;trisulfate is O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2].
What is the InChIKey of tris(barium(2+));sulfuric acid;trisulfate?
The InChIKey is YQNSOZVWOOFRMM-UHFFFAOYSA-H. The full InChI is InChI=1S/3Ba.20H2O4S/c;;;20*1-5(2,3)4/h;;;20*(H2,1,2,3,4)/q3*+2;;;;;;;;;;;;;;;;;;;;/p-6.
What are the key properties of tris(barium(2+));sulfuric acid;trisulfate?
tris(barium(2+));sulfuric acid;trisulfate has a molecular weight of 2367.52 g/mol, XLogP of -16.25, 0 rotatable bonds, 34 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for tris(barium(2+));sulfuric acid;trisulfate is sourced from PubChem (CID 173274297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).