5-chloro-2-ethylsulfonyl-4-fluoroaniline

C8H9ClFNO2S — CID 66077366

IUPAC5-chloro-2-ethylsulfonyl-4-fluoroaniline
SMILESCCS(=O)(=O)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C8H9ClFNO2S/c1-2-14(12,13)8-4-6(10)5(9)3-7(8)11/h3-4H,2,11H2,1H3
InChIKeyXUZFQFUJEBKOSQ-UHFFFAOYSA-N
MW237.68 g/mol
LogP1.85
Rot. Bonds2

About 5-chloro-2-ethylsulfonyl-4-fluoroaniline

5-chloro-2-ethylsulfonyl-4-fluoroaniline (PubChem CID 66077366) has the molecular formula C8H9ClFNO2S and a molecular weight of 237.68 g/mol. Its IUPAC name is 5-chloro-2-ethylsulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name5-chloro-2-ethylsulfonyl-4-fluoroaniline
PubChem CID66077366
Molecular FormulaC8H9ClFNO2S
Molecular Weight237.68 g/mol
Exact Mass237.00
IUPAC Name5-chloro-2-ethylsulfonyl-4-fluoroaniline
SMILESCCS(=O)(=O)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C8H9ClFNO2S/c1-2-14(12,13)8-4-6(10)5(9)3-7(8)11/h3-4H,2,11H2,1H3
InChIKeyXUZFQFUJEBKOSQ-UHFFFAOYSA-N
XLogP1.85
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 51.85
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 5-chloro-2-ethylsulfonyl-4-fluoroaniline?
The IUPAC name of 5-chloro-2-ethylsulfonyl-4-fluoroaniline (CID 66077366) is 5-chloro-2-ethylsulfonyl-4-fluoroaniline.
What is the SMILES notation for 5-chloro-2-ethylsulfonyl-4-fluoroaniline?
The canonical SMILES for 5-chloro-2-ethylsulfonyl-4-fluoroaniline is CCS(=O)(=O)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-ethylsulfonyl-4-fluoroaniline?
The InChIKey is XUZFQFUJEBKOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNO2S/c1-2-14(12,13)8-4-6(10)5(9)3-7(8)11/h3-4H,2,11H2,1H3.
What are the key properties of 5-chloro-2-ethylsulfonyl-4-fluoroaniline?
5-chloro-2-ethylsulfonyl-4-fluoroaniline has a molecular weight of 237.68 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethylsulfonyl-4-fluoroaniline is sourced from PubChem (CID 66077366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).