barium(2+);bis(pyridine-2-sulfonate)

C10H8BaN2O6S2 — CID 154925532

IUPACbarium(2+);bis(pyridine-2-sulfonate)
SMILESO=S(=O)([O-])c1ccccn1.O=S(=O)([O-])c1ccccn1.[Ba+2]
InChIInChI=1S/2C5H5NO3S.Ba/c2*7-10(8,9)5-3-1-2-4-6-5;/h2*1-4H,(H,7,8,9);/q;;+2/p-2
InChIKeyVOTYNFIMRFPYHH-UHFFFAOYSA-L
MW453.64 g/mol
LogP-0.41
Rot. Bonds2

About barium(2+);bis(pyridine-2-sulfonate)

barium(2+);bis(pyridine-2-sulfonate) (PubChem CID 154925532) has the molecular formula C10H8BaN2O6S2 and a molecular weight of 453.64 g/mol. Its IUPAC name is barium(2+);bis(pyridine-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(pyridine-2-sulfonate)
PubChem CID154925532
Molecular FormulaC10H8BaN2O6S2
Molecular Weight453.64 g/mol
Exact Mass453.89
IUPAC Namebarium(2+);bis(pyridine-2-sulfonate)
SMILESO=S(=O)([O-])c1ccccn1.O=S(=O)([O-])c1ccccn1.[Ba+2]
InChIInChI=1S/2C5H5NO3S.Ba/c2*7-10(8,9)5-3-1-2-4-6-5;/h2*1-4H,(H,7,8,9);/q;;+2/p-2
InChIKeyVOTYNFIMRFPYHH-UHFFFAOYSA-L
XLogP-0.41
TPSA140.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(pyridine-2-sulfonate)?
The IUPAC name of barium(2+);bis(pyridine-2-sulfonate) (CID 154925532) is barium(2+);bis(pyridine-2-sulfonate).
What is the SMILES notation for barium(2+);bis(pyridine-2-sulfonate)?
The canonical SMILES for barium(2+);bis(pyridine-2-sulfonate) is O=S(=O)([O-])c1ccccn1.O=S(=O)([O-])c1ccccn1.[Ba+2].
What is the InChIKey of barium(2+);bis(pyridine-2-sulfonate)?
The InChIKey is VOTYNFIMRFPYHH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5NO3S.Ba/c2*7-10(8,9)5-3-1-2-4-6-5;/h2*1-4H,(H,7,8,9);/q;;+2/p-2.
What are the key properties of barium(2+);bis(pyridine-2-sulfonate)?
barium(2+);bis(pyridine-2-sulfonate) has a molecular weight of 453.64 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(pyridine-2-sulfonate) is sourced from PubChem (CID 154925532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).