zinc 3-sulfonatopropanoate

C3H4O5SZn — CID 19010651

IUPACzinc 3-sulfonatopropanoate
SMILESO=C([O-])CCS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/C3H6O5S.Zn/c4-3(5)1-2-9(6,7)8;/h1-2H2,(H,4,5)(H,6,7,8);/q;+2/p-2
InChIKeyXEENNJRGTBVWDA-UHFFFAOYSA-L
MW217.52 g/mol
LogP-2.33
Rot. Bonds3

About zinc 3-sulfonatopropanoate

zinc 3-sulfonatopropanoate (PubChem CID 19010651) has the molecular formula C3H4O5SZn and a molecular weight of 217.52 g/mol. Its IUPAC name is zinc 3-sulfonatopropanoate.

Molecular Properties

Compound Namezinc 3-sulfonatopropanoate
PubChem CID19010651
Molecular FormulaC3H4O5SZn
Molecular Weight217.52 g/mol
Exact Mass215.91
IUPAC Namezinc 3-sulfonatopropanoate
SMILESO=C([O-])CCS(=O)(=O)[O-].[Zn+2]
InChIInChI=1S/C3H6O5S.Zn/c4-3(5)1-2-9(6,7)8;/h1-2H2,(H,4,5)(H,6,7,8);/q;+2/p-2
InChIKeyXEENNJRGTBVWDA-UHFFFAOYSA-L
XLogP-2.33
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.52
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze zinc 3-sulfonatopropanoate 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 zinc 3-sulfonatopropanoate?
The IUPAC name of zinc 3-sulfonatopropanoate (CID 19010651) is zinc 3-sulfonatopropanoate.
What is the SMILES notation for zinc 3-sulfonatopropanoate?
The canonical SMILES for zinc 3-sulfonatopropanoate is O=C([O-])CCS(=O)(=O)[O-].[Zn+2].
What is the InChIKey of zinc 3-sulfonatopropanoate?
The InChIKey is XEENNJRGTBVWDA-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O5S.Zn/c4-3(5)1-2-9(6,7)8;/h1-2H2,(H,4,5)(H,6,7,8);/q;+2/p-2.
What are the key properties of zinc 3-sulfonatopropanoate?
zinc 3-sulfonatopropanoate has a molecular weight of 217.52 g/mol, XLogP of -2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-sulfonatopropanoate is sourced from PubChem (CID 19010651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).