bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid

C11H18Ba2O7S — CID 173443051

IUPACbis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)CCC(=O)O.[Ba+2].[Ba+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C7H8O3S.C4H6O4.2Ba.4H/c1-6-2-4-7(5-3-6)11(8,9)10;5-3(6)1-2-4(7)8;;;;;;/h2-5H,1H3,(H,8,9,10);1-2H2,(H,5,6)(H,7,8);;;;;;/q;;2*+2;4*-1
InChIKeyJVKYJJXBCHCRQD-UHFFFAOYSA-N
MW568.98 g/mol
LogP0.87
Rot. Bonds4

About bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid

bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid (PubChem CID 173443051) has the molecular formula C11H18Ba2O7S and a molecular weight of 568.98 g/mol. Its IUPAC name is bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid
PubChem CID173443051
Molecular FormulaC11H18Ba2O7S
Molecular Weight568.98 g/mol
Exact Mass569.89
IUPAC Namebis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)CCC(=O)O.[Ba+2].[Ba+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C7H8O3S.C4H6O4.2Ba.4H/c1-6-2-4-7(5-3-6)11(8,9)10;5-3(6)1-2-4(7)8;;;;;;/h2-5H,1H3,(H,8,9,10);1-2H2,(H,5,6)(H,7,8);;;;;;/q;;2*+2;4*-1
InChIKeyJVKYJJXBCHCRQD-UHFFFAOYSA-N
XLogP0.87
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.98
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid?
The IUPAC name of bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid (CID 173443051) is bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid.
What is the SMILES notation for bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid?
The canonical SMILES for bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(O)CCC(=O)O.[Ba+2].[Ba+2].[H-].[H-].[H-].[H-].
What is the InChIKey of bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid?
The InChIKey is JVKYJJXBCHCRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H6O4.2Ba.4H/c1-6-2-4-7(5-3-6)11(8,9)10;5-3(6)1-2-4(7)8;;;;;;/h2-5H,1H3,(H,8,9,10);1-2H2,(H,5,6)(H,7,8);;;;;;/q;;2*+2;4*-1.
What are the key properties of bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid?
bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid has a molecular weight of 568.98 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(barium(2+));butanedioic acid;hydride;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173443051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).