ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate

C13H14O5S — CID 11219782

IUPACethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
SMILESC#CCOc1ccc(S(=O)(=O)CC(=O)OCC)cc1
InChIInChI=1S/C13H14O5S/c1-3-9-18-11-5-7-12(8-6-11)19(15,16)10-13(14)17-4-2/h1,5-8H,4,9-10H2,2H3
InChIKeyBCSHCWUNEKQOOX-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.04
Rot. Bonds6

About ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate

ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate (PubChem CID 11219782) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
PubChem CID11219782
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Nameethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
SMILESC#CCOc1ccc(S(=O)(=O)CC(=O)OCC)cc1
InChIInChI=1S/C13H14O5S/c1-3-9-18-11-5-7-12(8-6-11)19(15,16)10-13(14)17-4-2/h1,5-8H,4,9-10H2,2H3
InChIKeyBCSHCWUNEKQOOX-UHFFFAOYSA-N
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate?
The IUPAC name of ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate (CID 11219782) is ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate is C#CCOc1ccc(S(=O)(=O)CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate?
The InChIKey is BCSHCWUNEKQOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-3-9-18-11-5-7-12(8-6-11)19(15,16)10-13(14)17-4-2/h1,5-8H,4,9-10H2,2H3.
What are the key properties of ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate?
ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate has a molecular weight of 282.32 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate is sourced from PubChem (CID 11219782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).