1-ethylsulfonylpyrrole

C6H9NO2S — CID 22200823

IUPAC1-ethylsulfonylpyrrole
SMILESCCS(=O)(=O)n1cccc1
InChIInChI=1S/C6H9NO2S/c1-2-10(8,9)7-5-3-4-6-7/h3-6H,2H2,1H3
InChIKeyJUXSQWRYNQTZII-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.69
Rot. Bonds2

About 1-ethylsulfonylpyrrole

1-ethylsulfonylpyrrole (PubChem CID 22200823) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 1-ethylsulfonylpyrrole.

Molecular Properties

Compound Name1-ethylsulfonylpyrrole
PubChem CID22200823
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name1-ethylsulfonylpyrrole
SMILESCCS(=O)(=O)n1cccc1
InChIInChI=1S/C6H9NO2S/c1-2-10(8,9)7-5-3-4-6-7/h3-6H,2H2,1H3
InChIKeyJUXSQWRYNQTZII-UHFFFAOYSA-N
XLogP0.69
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylpyrrole?
The IUPAC name of 1-ethylsulfonylpyrrole (CID 22200823) is 1-ethylsulfonylpyrrole.
What is the SMILES notation for 1-ethylsulfonylpyrrole?
The canonical SMILES for 1-ethylsulfonylpyrrole is CCS(=O)(=O)n1cccc1.
What is the InChIKey of 1-ethylsulfonylpyrrole?
The InChIKey is JUXSQWRYNQTZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-2-10(8,9)7-5-3-4-6-7/h3-6H,2H2,1H3.
What are the key properties of 1-ethylsulfonylpyrrole?
1-ethylsulfonylpyrrole has a molecular weight of 159.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylpyrrole is sourced from PubChem (CID 22200823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).