barium(2+);2-sulfopropanoic acid

C3H6BaO5S+2 — CID 54607271

IUPACbarium(2+);2-sulfopropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)O.[Ba+2]
InChIInChI=1S/C3H6O5S.Ba/c1-2(3(4)5)9(6,7)8;/h2H,1H3,(H,4,5)(H,6,7,8);/q;+2
InChIKeyTZWLABKSRPBWJU-UHFFFAOYSA-N
MW291.47 g/mol
LogP-1.03
Rot. Bonds2

About barium(2+);2-sulfopropanoic acid

barium(2+);2-sulfopropanoic acid (PubChem CID 54607271) has the molecular formula C3H6BaO5S+2 and a molecular weight of 291.47 g/mol. Its IUPAC name is barium(2+);2-sulfopropanoic acid.

Molecular Properties

Compound Namebarium(2+);2-sulfopropanoic acid
PubChem CID54607271
Molecular FormulaC3H6BaO5S+2
Molecular Weight291.47 g/mol
Exact Mass291.90
IUPAC Namebarium(2+);2-sulfopropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)O.[Ba+2]
InChIInChI=1S/C3H6O5S.Ba/c1-2(3(4)5)9(6,7)8;/h2H,1H3,(H,4,5)(H,6,7,8);/q;+2
InChIKeyTZWLABKSRPBWJU-UHFFFAOYSA-N
XLogP-1.03
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.47
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 barium(2+);2-sulfopropanoic acid?
The IUPAC name of barium(2+);2-sulfopropanoic acid (CID 54607271) is barium(2+);2-sulfopropanoic acid.
What is the SMILES notation for barium(2+);2-sulfopropanoic acid?
The canonical SMILES for barium(2+);2-sulfopropanoic acid is CC(C(=O)O)S(=O)(=O)O.[Ba+2].
What is the InChIKey of barium(2+);2-sulfopropanoic acid?
The InChIKey is TZWLABKSRPBWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O5S.Ba/c1-2(3(4)5)9(6,7)8;/h2H,1H3,(H,4,5)(H,6,7,8);/q;+2.
What are the key properties of barium(2+);2-sulfopropanoic acid?
barium(2+);2-sulfopropanoic acid has a molecular weight of 291.47 g/mol, XLogP of -1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-sulfopropanoic acid is sourced from PubChem (CID 54607271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).