2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid

C12H5F4NO2S — CID 15453450

IUPAC2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H5F4NO2S/c13-7-9(8(14)11(16)17-10(7)15)20-6-4-2-1-3-5(6)12(18)19/h1-4H,(H,18,19)
InChIKeyNDBQHGLGFKQVEX-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.49
Rot. Bonds3

About 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid

2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid (PubChem CID 15453450) has the molecular formula C12H5F4NO2S and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid
PubChem CID15453450
Molecular FormulaC12H5F4NO2S
Molecular Weight303.24 g/mol
Exact Mass303.00
IUPAC Name2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H5F4NO2S/c13-7-9(8(14)11(16)17-10(7)15)20-6-4-2-1-3-5(6)12(18)19/h1-4H,(H,18,19)
InChIKeyNDBQHGLGFKQVEX-UHFFFAOYSA-N
XLogP3.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid (CID 15453450) is 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid is O=C(O)c1ccccc1Sc1c(F)c(F)nc(F)c1F.
What is the InChIKey of 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is NDBQHGLGFKQVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F4NO2S/c13-7-9(8(14)11(16)17-10(7)15)20-6-4-2-1-3-5(6)12(18)19/h1-4H,(H,18,19).
What are the key properties of 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid?
2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 303.24 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 15453450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).