2-[4-(trifluoromethyl)phenyl]sulfonylaniline

C13H10F3NO2S — CID 71398620

IUPAC2-[4-(trifluoromethyl)phenyl]sulfonylaniline
SMILESNc1ccccc1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)9-5-7-10(8-6-9)20(18,19)12-4-2-1-3-11(12)17/h1-8H,17H2
InChIKeyXLBURTHIRFELGR-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.12
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenyl]sulfonylaniline

2-[4-(trifluoromethyl)phenyl]sulfonylaniline (PubChem CID 71398620) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfonylaniline.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfonylaniline
PubChem CID71398620
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfonylaniline
SMILESNc1ccccc1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)9-5-7-10(8-6-9)20(18,19)12-4-2-1-3-11(12)17/h1-8H,17H2
InChIKeyXLBURTHIRFELGR-UHFFFAOYSA-N
XLogP3.12
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.12
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 2-[4-(trifluoromethyl)phenyl]sulfonylaniline?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonylaniline (CID 71398620) is 2-[4-(trifluoromethyl)phenyl]sulfonylaniline.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfonylaniline?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfonylaniline is Nc1ccccc1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfonylaniline?
The InChIKey is XLBURTHIRFELGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-13(15,16)9-5-7-10(8-6-9)20(18,19)12-4-2-1-3-11(12)17/h1-8H,17H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfonylaniline?
2-[4-(trifluoromethyl)phenyl]sulfonylaniline has a molecular weight of 301.29 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfonylaniline is sourced from PubChem (CID 71398620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).