barium(2+);buta-1,3-diene-2-sulfonic acid;hydride

C4H8BaO3S — CID 173344049

IUPACbarium(2+);buta-1,3-diene-2-sulfonic acid;hydride
SMILESC=CC(=C)S(=O)(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C4H6O3S.Ba.2H/c1-3-4(2)8(5,6)7;;;/h3H,1-2H2,(H,5,6,7);;;/q;+2;2*-1
InChIKeyNTIBGMUIUVRPRY-UHFFFAOYSA-N
MW273.50 g/mol
LogP0.42
Rot. Bonds2

About barium(2+);buta-1,3-diene-2-sulfonic acid;hydride

barium(2+);buta-1,3-diene-2-sulfonic acid;hydride (PubChem CID 173344049) has the molecular formula C4H8BaO3S and a molecular weight of 273.50 g/mol. Its IUPAC name is barium(2+);buta-1,3-diene-2-sulfonic acid;hydride.

Molecular Properties

Compound Namebarium(2+);buta-1,3-diene-2-sulfonic acid;hydride
PubChem CID173344049
Molecular FormulaC4H8BaO3S
Molecular Weight273.50 g/mol
Exact Mass273.92
IUPAC Namebarium(2+);buta-1,3-diene-2-sulfonic acid;hydride
SMILESC=CC(=C)S(=O)(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C4H6O3S.Ba.2H/c1-3-4(2)8(5,6)7;;;/h3H,1-2H2,(H,5,6,7);;;/q;+2;2*-1
InChIKeyNTIBGMUIUVRPRY-UHFFFAOYSA-N
XLogP0.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.50
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze barium(2+);buta-1,3-diene-2-sulfonic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of barium(2+);buta-1,3-diene-2-sulfonic acid;hydride?
The IUPAC name of barium(2+);buta-1,3-diene-2-sulfonic acid;hydride (CID 173344049) is barium(2+);buta-1,3-diene-2-sulfonic acid;hydride.
What is the SMILES notation for barium(2+);buta-1,3-diene-2-sulfonic acid;hydride?
The canonical SMILES for barium(2+);buta-1,3-diene-2-sulfonic acid;hydride is C=CC(=C)S(=O)(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);buta-1,3-diene-2-sulfonic acid;hydride?
The InChIKey is NTIBGMUIUVRPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S.Ba.2H/c1-3-4(2)8(5,6)7;;;/h3H,1-2H2,(H,5,6,7);;;/q;+2;2*-1.
What are the key properties of barium(2+);buta-1,3-diene-2-sulfonic acid;hydride?
barium(2+);buta-1,3-diene-2-sulfonic acid;hydride has a molecular weight of 273.50 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);buta-1,3-diene-2-sulfonic acid;hydride is sourced from PubChem (CID 173344049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).