5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine

C22H16F3NO3S — CID 70197413

IUPAC5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)Cc3ccccc3O2)cc1
InChIInChI=1S/C22H16F3NO3S/c1-30(27,28)17-9-6-14(7-10-17)21-18(12-15-4-2-3-5-19(15)29-21)16-8-11-20(26-13-16)22(23,24)25/h2-11,13H,12H2,1H3
InChIKeyLEQPHMCELLVLAP-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.01
Rot. Bonds3

About 5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine

5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine (PubChem CID 70197413) has the molecular formula C22H16F3NO3S and a molecular weight of 431.44 g/mol. Its IUPAC name is 5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine
PubChem CID70197413
Molecular FormulaC22H16F3NO3S
Molecular Weight431.44 g/mol
Exact Mass431.08
IUPAC Name5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)Cc3ccccc3O2)cc1
InChIInChI=1S/C22H16F3NO3S/c1-30(27,28)17-9-6-14(7-10-17)21-18(12-15-4-2-3-5-19(15)29-21)16-8-11-20(26-13-16)22(23,24)25/h2-11,13H,12H2,1H3
InChIKeyLEQPHMCELLVLAP-UHFFFAOYSA-N
XLogP5.01
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine (CID 70197413) is 5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine is CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)Cc3ccccc3O2)cc1.
What is the InChIKey of 5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine?
The InChIKey is LEQPHMCELLVLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO3S/c1-30(27,28)17-9-6-14(7-10-17)21-18(12-15-4-2-3-5-19(15)29-21)16-8-11-20(26-13-16)22(23,24)25/h2-11,13H,12H2,1H3.
What are the key properties of 5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine?
5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 431.44 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylsulfonylphenyl)-4H-chromen-3-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 70197413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).