[1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate

C13H13NO5S — CID 46871782

IUPAC[1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate
SMILESCC(=O)OC1C=CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-12(16)7-8-13(14)19-10(2)15/h3-8,13H,1-2H3
InChIKeyJVIFWMPUUHEQPE-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.97
Rot. Bonds3

About [1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate

[1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate (PubChem CID 46871782) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate
PubChem CID46871782
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name[1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate
SMILESCC(=O)OC1C=CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-12(16)7-8-13(14)19-10(2)15/h3-8,13H,1-2H3
InChIKeyJVIFWMPUUHEQPE-UHFFFAOYSA-N
XLogP0.97
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate (CID 46871782) is [1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate is CC(=O)OC1C=CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate?
The InChIKey is JVIFWMPUUHEQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-12(16)7-8-13(14)19-10(2)15/h3-8,13H,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate?
[1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate has a molecular weight of 295.32 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl] acetate is sourced from PubChem (CID 46871782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).