ethenoxy prop-2-ene-1-sulfonate

C5H8O4S — CID 87145340

IUPACethenoxy prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OOC=C
InChIInChI=1S/C5H8O4S/c1-3-5-10(6,7)9-8-4-2/h3-4H,1-2,5H2
InChIKeyJCUGDWIDYFWOAR-UHFFFAOYSA-N
MW164.18 g/mol
LogP0.59
Rot. Bonds5

About ethenoxy prop-2-ene-1-sulfonate

ethenoxy prop-2-ene-1-sulfonate (PubChem CID 87145340) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is ethenoxy prop-2-ene-1-sulfonate.

Molecular Properties

Compound Nameethenoxy prop-2-ene-1-sulfonate
PubChem CID87145340
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Nameethenoxy prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OOC=C
InChIInChI=1S/C5H8O4S/c1-3-5-10(6,7)9-8-4-2/h3-4H,1-2,5H2
InChIKeyJCUGDWIDYFWOAR-UHFFFAOYSA-N
XLogP0.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenoxy prop-2-ene-1-sulfonate?
The IUPAC name of ethenoxy prop-2-ene-1-sulfonate (CID 87145340) is ethenoxy prop-2-ene-1-sulfonate.
What is the SMILES notation for ethenoxy prop-2-ene-1-sulfonate?
The canonical SMILES for ethenoxy prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OOC=C.
What is the InChIKey of ethenoxy prop-2-ene-1-sulfonate?
The InChIKey is JCUGDWIDYFWOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-3-5-10(6,7)9-8-4-2/h3-4H,1-2,5H2.
What are the key properties of ethenoxy prop-2-ene-1-sulfonate?
ethenoxy prop-2-ene-1-sulfonate has a molecular weight of 164.18 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenoxy prop-2-ene-1-sulfonate is sourced from PubChem (CID 87145340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).