2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid

C13H8F3NO2S — CID 62702784

IUPAC2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1Sc1ccccn1
InChIInChI=1S/C13H8F3NO2S/c14-13(15,16)8-4-5-10(9(7-8)12(18)19)20-11-3-1-2-6-17-11/h1-7H,(H,18,19)
InChIKeyPAGDXOCEVASLCV-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.95
Rot. Bonds3

About 2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid

2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid (PubChem CID 62702784) has the molecular formula C13H8F3NO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
PubChem CID62702784
Molecular FormulaC13H8F3NO2S
Molecular Weight299.27 g/mol
Exact Mass299.02
IUPAC Name2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1Sc1ccccn1
InChIInChI=1S/C13H8F3NO2S/c14-13(15,16)8-4-5-10(9(7-8)12(18)19)20-11-3-1-2-6-17-11/h1-7H,(H,18,19)
InChIKeyPAGDXOCEVASLCV-UHFFFAOYSA-N
XLogP3.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid (CID 62702784) is 2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1Sc1ccccn1.
What is the InChIKey of 2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid?
The InChIKey is PAGDXOCEVASLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2S/c14-13(15,16)8-4-5-10(9(7-8)12(18)19)20-11-3-1-2-6-17-11/h1-7H,(H,18,19).
What are the key properties of 2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid?
2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid has a molecular weight of 299.27 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62702784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).