barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid

C4H7BaNO6S+2 — CID 54604487

IUPACbarium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid
SMILESCC(C(=O)NC(=O)O)S(=O)(=O)O.[Ba+2]
InChIInChI=1S/C4H7NO6S.Ba/c1-2(12(9,10)11)3(6)5-4(7)8;/h2H,1H3,(H,5,6)(H,7,8)(H,9,10,11);/q;+2
InChIKeyZRTWLPWYXOFKDX-UHFFFAOYSA-N
MW334.50 g/mol
LogP-1.32
Rot. Bonds2

About barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid

barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid (PubChem CID 54604487) has the molecular formula C4H7BaNO6S+2 and a molecular weight of 334.50 g/mol. Its IUPAC name is barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Namebarium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid
PubChem CID54604487
Molecular FormulaC4H7BaNO6S+2
Molecular Weight334.50 g/mol
Exact Mass334.90
IUPAC Namebarium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid
SMILESCC(C(=O)NC(=O)O)S(=O)(=O)O.[Ba+2]
InChIInChI=1S/C4H7NO6S.Ba/c1-2(12(9,10)11)3(6)5-4(7)8;/h2H,1H3,(H,5,6)(H,7,8)(H,9,10,11);/q;+2
InChIKeyZRTWLPWYXOFKDX-UHFFFAOYSA-N
XLogP-1.32
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 5-1.32
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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Frequently Asked Questions

What is the IUPAC name of barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid?
The IUPAC name of barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid (CID 54604487) is barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid?
The canonical SMILES for barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid is CC(C(=O)NC(=O)O)S(=O)(=O)O.[Ba+2].
What is the InChIKey of barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid?
The InChIKey is ZRTWLPWYXOFKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO6S.Ba/c1-2(12(9,10)11)3(6)5-4(7)8;/h2H,1H3,(H,5,6)(H,7,8)(H,9,10,11);/q;+2.
What are the key properties of barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid?
barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid has a molecular weight of 334.50 g/mol, XLogP of -1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 54604487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).