prop-1-ynyl ethenesulfonate

C5H6O3S — CID 87857498

IUPACprop-1-ynyl ethenesulfonate
SMILESC=CS(=O)(=O)OC#CC
InChIInChI=1S/C5H6O3S/c1-3-5-8-9(6,7)4-2/h4H,2H2,1H3
InChIKeyNKRROSWLTSNZFW-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.46
Rot. Bonds2

About prop-1-ynyl ethenesulfonate

prop-1-ynyl ethenesulfonate (PubChem CID 87857498) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is prop-1-ynyl ethenesulfonate.

Molecular Properties

Compound Nameprop-1-ynyl ethenesulfonate
PubChem CID87857498
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Nameprop-1-ynyl ethenesulfonate
SMILESC=CS(=O)(=O)OC#CC
InChIInChI=1S/C5H6O3S/c1-3-5-8-9(6,7)4-2/h4H,2H2,1H3
InChIKeyNKRROSWLTSNZFW-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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-ynyl ethenesulfonate?
The IUPAC name of prop-1-ynyl ethenesulfonate (CID 87857498) is prop-1-ynyl ethenesulfonate.
What is the SMILES notation for prop-1-ynyl ethenesulfonate?
The canonical SMILES for prop-1-ynyl ethenesulfonate is C=CS(=O)(=O)OC#CC.
What is the InChIKey of prop-1-ynyl ethenesulfonate?
The InChIKey is NKRROSWLTSNZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c1-3-5-8-9(6,7)4-2/h4H,2H2,1H3.
What are the key properties of prop-1-ynyl ethenesulfonate?
prop-1-ynyl ethenesulfonate 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 prop-1-ynyl ethenesulfonate is sourced from PubChem (CID 87857498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).