ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate

C15H12F3NO2S — CID 102236679

IUPACethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccccn2)c(SC(F)(F)F)c1
InChIInChI=1S/C15H12F3NO2S/c1-2-21-14(20)10-6-7-11(12-5-3-4-8-19-12)13(9-10)22-15(16,17)18/h3-9H,2H2,1H3
InChIKeyUJDHDJTWCLQIDR-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.54
Rot. Bonds4

About ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate

ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate (PubChem CID 102236679) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate
PubChem CID102236679
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Nameethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccccn2)c(SC(F)(F)F)c1
InChIInChI=1S/C15H12F3NO2S/c1-2-21-14(20)10-6-7-11(12-5-3-4-8-19-12)13(9-10)22-15(16,17)18/h3-9H,2H2,1H3
InChIKeyUJDHDJTWCLQIDR-UHFFFAOYSA-N
XLogP4.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate (CID 102236679) is ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1ccc(-c2ccccn2)c(SC(F)(F)F)c1.
What is the InChIKey of ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate?
The InChIKey is UJDHDJTWCLQIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c1-2-21-14(20)10-6-7-11(12-5-3-4-8-19-12)13(9-10)22-15(16,17)18/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate?
ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate has a molecular weight of 327.33 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 102236679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).