3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine

C13H10F3NO2S — CID 54077197

IUPAC3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H10F3NO2S/c1-20(18,19)12-4-2-9(3-5-12)10-6-11(8-17-7-10)13(14,15)16/h2-8H,1H3
InChIKeyMKNKTZZZPQKZMV-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.17
Rot. Bonds2

About 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine

3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine (PubChem CID 54077197) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
PubChem CID54077197
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1
InChIInChI=1S/C13H10F3NO2S/c1-20(18,19)12-4-2-9(3-5-12)10-6-11(8-17-7-10)13(14,15)16/h2-8H,1H3
InChIKeyMKNKTZZZPQKZMV-UHFFFAOYSA-N
XLogP3.17
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine (CID 54077197) is 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine is CS(=O)(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is MKNKTZZZPQKZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-20(18,19)12-4-2-9(3-5-12)10-6-11(8-17-7-10)13(14,15)16/h2-8H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 301.29 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 54077197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).