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

C14H12F3NO2S — CID 2744962

IUPAC2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine
SMILESCc1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C14H12F3NO2S/c1-10-2-4-11(5-3-10)9-21(19,20)13-7-6-12(8-18-13)14(15,16)17/h2-8H,9H2,1H3
InChIKeyBXWMNKKXEWVDKU-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.38
Rot. Bonds3

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

2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine (PubChem CID 2744962) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine
PubChem CID2744962
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine
SMILESCc1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C14H12F3NO2S/c1-10-2-4-11(5-3-10)9-21(19,20)13-7-6-12(8-18-13)14(15,16)17/h2-8H,9H2,1H3
InChIKeyBXWMNKKXEWVDKU-UHFFFAOYSA-N
XLogP3.38
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine (CID 2744962) is 2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine is Cc1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine?
The InChIKey is BXWMNKKXEWVDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-10-2-4-11(5-3-10)9-21(19,20)13-7-6-12(8-18-13)14(15,16)17/h2-8H,9H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine?
2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine has a molecular weight of 315.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2744962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).