2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine

C13H9ClF3NO2S — CID 2744960

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H9ClF3NO2S/c14-11-4-1-9(2-5-11)8-21(19,20)12-6-3-10(7-18-12)13(15,16)17/h1-7H,8H2
InChIKeyJCLVIRWHNBYVIN-UHFFFAOYSA-N
MW335.73 g/mol
LogP3.73
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine

2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine (PubChem CID 2744960) has the molecular formula C13H9ClF3NO2S and a molecular weight of 335.73 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine
PubChem CID2744960
Molecular FormulaC13H9ClF3NO2S
Molecular Weight335.73 g/mol
Exact Mass335.00
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H9ClF3NO2S/c14-11-4-1-9(2-5-11)8-21(19,20)12-6-3-10(7-18-12)13(15,16)17/h1-7H,8H2
InChIKeyJCLVIRWHNBYVIN-UHFFFAOYSA-N
XLogP3.73
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine (CID 2744960) is 2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine is O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine?
The InChIKey is JCLVIRWHNBYVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2S/c14-11-4-1-9(2-5-11)8-21(19,20)12-6-3-10(7-18-12)13(15,16)17/h1-7H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine?
2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine has a molecular weight of 335.73 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2744960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).