ethyl 2-prop-2-enylsulfonylacetate

C7H12O4S — CID 14648347

IUPACethyl 2-prop-2-enylsulfonylacetate
SMILESC=CCS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4S/c1-3-5-12(9,10)6-7(8)11-4-2/h3H,1,4-6H2,2H3
InChIKeyWOXOTJSBCDFPIH-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.15
Rot. Bonds5

About ethyl 2-prop-2-enylsulfonylacetate

ethyl 2-prop-2-enylsulfonylacetate (PubChem CID 14648347) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is ethyl 2-prop-2-enylsulfonylacetate.

Molecular Properties

Compound Nameethyl 2-prop-2-enylsulfonylacetate
PubChem CID14648347
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Nameethyl 2-prop-2-enylsulfonylacetate
SMILESC=CCS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4S/c1-3-5-12(9,10)6-7(8)11-4-2/h3H,1,4-6H2,2H3
InChIKeyWOXOTJSBCDFPIH-UHFFFAOYSA-N
XLogP0.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-prop-2-enylsulfonylacetate?
The IUPAC name of ethyl 2-prop-2-enylsulfonylacetate (CID 14648347) is ethyl 2-prop-2-enylsulfonylacetate.
What is the SMILES notation for ethyl 2-prop-2-enylsulfonylacetate?
The canonical SMILES for ethyl 2-prop-2-enylsulfonylacetate is C=CCS(=O)(=O)CC(=O)OCC.
What is the InChIKey of ethyl 2-prop-2-enylsulfonylacetate?
The InChIKey is WOXOTJSBCDFPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-3-5-12(9,10)6-7(8)11-4-2/h3H,1,4-6H2,2H3.
What are the key properties of ethyl 2-prop-2-enylsulfonylacetate?
ethyl 2-prop-2-enylsulfonylacetate has a molecular weight of 192.24 g/mol, XLogP of 0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enylsulfonylacetate is sourced from PubChem (CID 14648347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).