4-ethylsulfonylaniline

C8H11NO2S — CID 22795

IUPAC4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3
InChIKeyCBJKYWQOFCTMLG-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.06
Rot. Bonds2

About 4-ethylsulfonylaniline

4-ethylsulfonylaniline (PubChem CID 22795) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-ethylsulfonylaniline.

Molecular Properties

Compound Name4-ethylsulfonylaniline
PubChem CID22795
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3
InChIKeyCBJKYWQOFCTMLG-UHFFFAOYSA-N
XLogP1.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonylaniline?
The IUPAC name of 4-ethylsulfonylaniline (CID 22795) is 4-ethylsulfonylaniline.
What is the SMILES notation for 4-ethylsulfonylaniline?
The canonical SMILES for 4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-ethylsulfonylaniline?
The InChIKey is CBJKYWQOFCTMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3.
What are the key properties of 4-ethylsulfonylaniline?
4-ethylsulfonylaniline has a molecular weight of 185.25 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonylaniline is sourced from PubChem (CID 22795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).