barium(2+);thorium(4+);trisulfate

BaO12S3Th — CID 158644230

IUPACbarium(2+);thorium(4+);trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ba+2].[Th+4]
InChIInChI=1S/Ba.3H2O4S.Th/c;3*1-5(2,3)4;/h;3*(H2,1,2,3,4);/q+2;;;;+4/p-6
InChIKeyIATOOQQEBLUSFE-UHFFFAOYSA-H
MW657.56 g/mol
LogP-4.39
Rot. Bonds

About barium(2+);thorium(4+);trisulfate

barium(2+);thorium(4+);trisulfate (PubChem CID 158644230) has the molecular formula BaO12S3Th and a molecular weight of 657.56 g/mol. Its IUPAC name is barium(2+);thorium(4+);trisulfate.

Molecular Properties

Compound Namebarium(2+);thorium(4+);trisulfate
PubChem CID158644230
Molecular FormulaBaO12S3Th
Molecular Weight657.56 g/mol
Exact Mass657.80
IUPAC Namebarium(2+);thorium(4+);trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ba+2].[Th+4]
InChIInChI=1S/Ba.3H2O4S.Th/c;3*1-5(2,3)4;/h;3*(H2,1,2,3,4);/q+2;;;;+4/p-6
InChIKeyIATOOQQEBLUSFE-UHFFFAOYSA-H
XLogP-4.39
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.56
LogP ≤ 5-4.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 54725521
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CID 174664647
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CID 173209129
zinc;barium(2+);hydride;sulfate
CID 173310987
octacosacopper;pentasulfate
CID 173053964
cerium trisulfate
CID 160867766
tris(vanadium);pentasulfate
CID 173042063
dicalcium;sulfate
CID 23431966
dilithium;cobalt;sulfate
CID 174060420
octaazanium;tetrasulfate
CID 86742620
silver;zinc;sulfate
CID 157447446
aluminum;lithium;sulfate
CID 23446975

Frequently Asked Questions

What is the IUPAC name of barium(2+);thorium(4+);trisulfate?
The IUPAC name of barium(2+);thorium(4+);trisulfate (CID 158644230) is barium(2+);thorium(4+);trisulfate.
What is the SMILES notation for barium(2+);thorium(4+);trisulfate?
The canonical SMILES for barium(2+);thorium(4+);trisulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ba+2].[Th+4].
What is the InChIKey of barium(2+);thorium(4+);trisulfate?
The InChIKey is IATOOQQEBLUSFE-UHFFFAOYSA-H. The full InChI is InChI=1S/Ba.3H2O4S.Th/c;3*1-5(2,3)4;/h;3*(H2,1,2,3,4);/q+2;;;;+4/p-6.
What are the key properties of barium(2+);thorium(4+);trisulfate?
barium(2+);thorium(4+);trisulfate has a molecular weight of 657.56 g/mol, XLogP of -4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);thorium(4+);trisulfate is sourced from PubChem (CID 158644230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).