4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid

C7H4F3NO2S — CID 79554205

IUPAC4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SC(F)(F)F)ccn1
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)14-4-1-2-11-5(3-4)6(12)13/h1-3H,(H,12,13)
InChIKeyDHQIMIJZUACNPG-UHFFFAOYSA-N
MW223.17 g/mol
LogP2.39
Rot. Bonds2

About 4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid

4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 79554205) has the molecular formula C7H4F3NO2S and a molecular weight of 223.17 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid
PubChem CID79554205
Molecular FormulaC7H4F3NO2S
Molecular Weight223.17 g/mol
Exact Mass222.99
IUPAC Name4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SC(F)(F)F)ccn1
InChIInChI=1S/C7H4F3NO2S/c8-7(9,10)14-4-1-2-11-5(3-4)6(12)13/h1-3H,(H,12,13)
InChIKeyDHQIMIJZUACNPG-UHFFFAOYSA-N
XLogP2.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid (CID 79554205) is 4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid is O=C(O)c1cc(SC(F)(F)F)ccn1.
What is the InChIKey of 4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is DHQIMIJZUACNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2S/c8-7(9,10)14-4-1-2-11-5(3-4)6(12)13/h1-3H,(H,12,13).
What are the key properties of 4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid?
4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 223.17 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 79554205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).