3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid

C13H8F3NO2S — CID 66328854

IUPAC3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
SMILESO=C(O)c1cccc(Sc2cc(C(F)(F)F)ccn2)c1
InChIInChI=1S/C13H8F3NO2S/c14-13(15,16)9-4-5-17-11(7-9)20-10-3-1-2-8(6-10)12(18)19/h1-7H,(H,18,19)
InChIKeyRAWNDMLAHNVRNK-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.95
Rot. Bonds3

About 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid

3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid (PubChem CID 66328854) has the molecular formula C13H8F3NO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
PubChem CID66328854
Molecular FormulaC13H8F3NO2S
Molecular Weight299.27 g/mol
Exact Mass299.02
IUPAC Name3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid
SMILESO=C(O)c1cccc(Sc2cc(C(F)(F)F)ccn2)c1
InChIInChI=1S/C13H8F3NO2S/c14-13(15,16)9-4-5-17-11(7-9)20-10-3-1-2-8(6-10)12(18)19/h1-7H,(H,18,19)
InChIKeyRAWNDMLAHNVRNK-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

Analyze 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid?
The IUPAC name of 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid (CID 66328854) is 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid.
What is the SMILES notation for 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid?
The canonical SMILES for 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid is O=C(O)c1cccc(Sc2cc(C(F)(F)F)ccn2)c1.
What is the InChIKey of 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid?
The InChIKey is RAWNDMLAHNVRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2S/c14-13(15,16)9-4-5-17-11(7-9)20-10-3-1-2-8(6-10)12(18)19/h1-7H,(H,18,19).
What are the key properties of 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid?
3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]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 3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzoic acid is sourced from PubChem (CID 66328854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).