2-benzylsulfonyl-5-(trifluoromethyl)pyridine

C13H10F3NO2S — CID 561443

IUPAC2-benzylsulfonyl-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)11-6-7-12(17-8-11)20(18,19)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyWUWLYJMLIMLNCX-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.07
Rot. Bonds3

About 2-benzylsulfonyl-5-(trifluoromethyl)pyridine

2-benzylsulfonyl-5-(trifluoromethyl)pyridine (PubChem CID 561443) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-benzylsulfonyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-benzylsulfonyl-5-(trifluoromethyl)pyridine
PubChem CID561443
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name2-benzylsulfonyl-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)11-6-7-12(17-8-11)20(18,19)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyWUWLYJMLIMLNCX-UHFFFAOYSA-N
XLogP3.07
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-benzylsulfonyl-5-(trifluoromethyl)pyridine (CID 561443) is 2-benzylsulfonyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-benzylsulfonyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-benzylsulfonyl-5-(trifluoromethyl)pyridine is O=S(=O)(Cc1ccccc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-benzylsulfonyl-5-(trifluoromethyl)pyridine?
The InChIKey is WUWLYJMLIMLNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-13(15,16)11-6-7-12(17-8-11)20(18,19)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfonyl-5-(trifluoromethyl)pyridine?
2-benzylsulfonyl-5-(trifluoromethyl)pyridine has a molecular weight of 301.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 561443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).