2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline

C11H14F3NO3S2 — CID 81175916

IUPAC2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline
SMILESCCS(=O)(=O)CCS(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H14F3NO3S2/c1-2-20(17,18)6-5-19(16)10-4-3-8(7-9(10)15)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyZLOFVDDSQRXGTE-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.83
Rot. Bonds5

About 2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline

2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline (PubChem CID 81175916) has the molecular formula C11H14F3NO3S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline
PubChem CID81175916
Molecular FormulaC11H14F3NO3S2
Molecular Weight329.37 g/mol
Exact Mass329.04
IUPAC Name2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline
SMILESCCS(=O)(=O)CCS(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H14F3NO3S2/c1-2-20(17,18)6-5-19(16)10-4-3-8(7-9(10)15)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyZLOFVDDSQRXGTE-UHFFFAOYSA-N
XLogP1.83
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline (CID 81175916) is 2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline is CCS(=O)(=O)CCS(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline?
The InChIKey is ZLOFVDDSQRXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S2/c1-2-20(17,18)6-5-19(16)10-4-3-8(7-9(10)15)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline?
2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline has a molecular weight of 329.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81175916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).