ethenyl prop-1-yne-1-sulfonate

C5H6O3S — CID 89235808

IUPACethenyl prop-1-yne-1-sulfonate
SMILESC=COS(=O)(=O)C#CC
InChIInChI=1S/C5H6O3S/c1-3-5-9(6,7)8-4-2/h4H,2H2,1H3
InChIKeyIZPHCTWDNURDTO-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.46
Rot. Bonds2

About ethenyl prop-1-yne-1-sulfonate

ethenyl prop-1-yne-1-sulfonate (PubChem CID 89235808) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is ethenyl prop-1-yne-1-sulfonate.

Molecular Properties

Compound Nameethenyl prop-1-yne-1-sulfonate
PubChem CID89235808
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Nameethenyl prop-1-yne-1-sulfonate
SMILESC=COS(=O)(=O)C#CC
InChIInChI=1S/C5H6O3S/c1-3-5-9(6,7)8-4-2/h4H,2H2,1H3
InChIKeyIZPHCTWDNURDTO-UHFFFAOYSA-N
XLogP0.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethenyl prop-1-yne-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

2-Propynyl vinylsulfonate
CID 86674067
But-2-ynyl ethenesulfonate
CID 12134119
Ethyl prop-1-yne-1-sulfonate
CID 87516333
Pent-3-ynyl ethenesulfonate
CID 87856395
Prop-1-ynyl ethenesulfonate
CID 87857498
Propyl prop-1-yne-1-sulfonate
CID 152040943
Pent-2-ynyl ethenesulfonate
CID 154077533

Frequently Asked Questions

What is the IUPAC name of ethenyl prop-1-yne-1-sulfonate?
The IUPAC name of ethenyl prop-1-yne-1-sulfonate (CID 89235808) is ethenyl prop-1-yne-1-sulfonate.
What is the SMILES notation for ethenyl prop-1-yne-1-sulfonate?
The canonical SMILES for ethenyl prop-1-yne-1-sulfonate is C=COS(=O)(=O)C#CC.
What is the InChIKey of ethenyl prop-1-yne-1-sulfonate?
The InChIKey is IZPHCTWDNURDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c1-3-5-9(6,7)8-4-2/h4H,2H2,1H3.
What are the key properties of ethenyl prop-1-yne-1-sulfonate?
ethenyl prop-1-yne-1-sulfonate has a molecular weight of 146.17 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl prop-1-yne-1-sulfonate is sourced from PubChem (CID 89235808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).