ethyl prop-1-yne-1-sulfonate

C5H8O3S — CID 87516333

IUPACethyl prop-1-yne-1-sulfonate
SMILESCC#CS(=O)(=O)OCC
InChIInChI=1S/C5H8O3S/c1-3-5-9(6,7)8-4-2/h4H2,1-2H3
InChIKeyDHRLZSVAXKWKAP-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.33
Rot. Bonds2

About ethyl prop-1-yne-1-sulfonate

ethyl prop-1-yne-1-sulfonate (PubChem CID 87516333) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is ethyl prop-1-yne-1-sulfonate.

Molecular Properties

Compound Nameethyl prop-1-yne-1-sulfonate
PubChem CID87516333
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Nameethyl prop-1-yne-1-sulfonate
SMILESCC#CS(=O)(=O)OCC
InChIInChI=1S/C5H8O3S/c1-3-5-9(6,7)8-4-2/h4H2,1-2H3
InChIKeyDHRLZSVAXKWKAP-UHFFFAOYSA-N
XLogP0.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.33
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'}

Analyze ethyl 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

Frequently Asked Questions

What is the IUPAC name of ethyl prop-1-yne-1-sulfonate?
The IUPAC name of ethyl prop-1-yne-1-sulfonate (CID 87516333) is ethyl prop-1-yne-1-sulfonate.
What is the SMILES notation for ethyl prop-1-yne-1-sulfonate?
The canonical SMILES for ethyl prop-1-yne-1-sulfonate is CC#CS(=O)(=O)OCC.
What is the InChIKey of ethyl prop-1-yne-1-sulfonate?
The InChIKey is DHRLZSVAXKWKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-3-5-9(6,7)8-4-2/h4H2,1-2H3.
What are the key properties of ethyl prop-1-yne-1-sulfonate?
ethyl prop-1-yne-1-sulfonate has a molecular weight of 148.18 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-1-yne-1-sulfonate is sourced from PubChem (CID 87516333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).