4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline

C8H7F4NO2S — CID 134575379

IUPAC4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline
SMILESCCS(=O)(=O)c1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C8H7F4NO2S/c1-2-16(14,15)8-5(11)3(9)7(13)4(10)6(8)12/h2,13H2,1H3
InChIKeyRXXFNUILOCXFPC-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.62
Rot. Bonds2

About 4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline

4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline (PubChem CID 134575379) has the molecular formula C8H7F4NO2S and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline.

Molecular Properties

Compound Name4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline
PubChem CID134575379
Molecular FormulaC8H7F4NO2S
Molecular Weight257.21 g/mol
Exact Mass257.01
IUPAC Name4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline
SMILESCCS(=O)(=O)c1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C8H7F4NO2S/c1-2-16(14,15)8-5(11)3(9)7(13)4(10)6(8)12/h2,13H2,1H3
InChIKeyRXXFNUILOCXFPC-UHFFFAOYSA-N
XLogP1.62
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline?
The IUPAC name of 4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline (CID 134575379) is 4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline.
What is the SMILES notation for 4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline?
The canonical SMILES for 4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline is CCS(=O)(=O)c1c(F)c(F)c(N)c(F)c1F.
What is the InChIKey of 4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline?
The InChIKey is RXXFNUILOCXFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4NO2S/c1-2-16(14,15)8-5(11)3(9)7(13)4(10)6(8)12/h2,13H2,1H3.
What are the key properties of 4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline?
4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline has a molecular weight of 257.21 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2,3,5,6-tetrafluoroaniline is sourced from PubChem (CID 134575379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).