4-[2-(trifluoromethyl)phenyl]sulfonylaniline

C13H10F3NO2S — CID 135223033

IUPAC4-[2-(trifluoromethyl)phenyl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)11-3-1-2-4-12(11)20(18,19)10-7-5-9(17)6-8-10/h1-8H,17H2
InChIKeyRSMHEUDFGBCVQT-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.12
Rot. Bonds2

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

4-[2-(trifluoromethyl)phenyl]sulfonylaniline (PubChem CID 135223033) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]sulfonylaniline.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]sulfonylaniline
PubChem CID135223033
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name4-[2-(trifluoromethyl)phenyl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)11-3-1-2-4-12(11)20(18,19)10-7-5-9(17)6-8-10/h1-8H,17H2
InChIKeyRSMHEUDFGBCVQT-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 4-[2-(trifluoromethyl)phenyl]sulfonylaniline?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]sulfonylaniline (CID 135223033) is 4-[2-(trifluoromethyl)phenyl]sulfonylaniline.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]sulfonylaniline?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]sulfonylaniline is Nc1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]sulfonylaniline?
The InChIKey is RSMHEUDFGBCVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-13(15,16)11-3-1-2-4-12(11)20(18,19)10-7-5-9(17)6-8-10/h1-8H,17H2.
What are the key properties of 4-[2-(trifluoromethyl)phenyl]sulfonylaniline?
4-[2-(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 4-[2-(trifluoromethyl)phenyl]sulfonylaniline is sourced from PubChem (CID 135223033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).