4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid

C12H8FNO2S — CID 61311578

IUPAC4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(F)cn2)cc1
InChIInChI=1S/C12H8FNO2S/c13-9-3-6-11(14-7-9)17-10-4-1-8(2-5-10)12(15)16/h1-7H,(H,15,16)
InChIKeyWQAYVVJDYLKODK-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.07
Rot. Bonds3

About 4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid

4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 61311578) has the molecular formula C12H8FNO2S and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID61311578
Molecular FormulaC12H8FNO2S
Molecular Weight249.27 g/mol
Exact Mass249.03
IUPAC Name4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(F)cn2)cc1
InChIInChI=1S/C12H8FNO2S/c13-9-3-6-11(14-7-9)17-10-4-1-8(2-5-10)12(15)16/h1-7H,(H,15,16)
InChIKeyWQAYVVJDYLKODK-UHFFFAOYSA-N
XLogP3.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
CID 61329285
6-(4-fluoro-2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 117032188
4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 113298491
4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474921
4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid
CID 162688776
6-[(6-nitro-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 61305001
3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid
CID 63184862
4-(6-chloropyrazin-2-yl)sulfanylbenzoic acid
CID 114335533
6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 115938818
6-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81293505
5-(4-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 115491187
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carboxylic acid
CID 115491188

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid (CID 61311578) is 4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid is O=C(O)c1ccc(Sc2ccc(F)cn2)cc1.
What is the InChIKey of 4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is WQAYVVJDYLKODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO2S/c13-9-3-6-11(14-7-9)17-10-4-1-8(2-5-10)12(15)16/h1-7H,(H,15,16).
What are the key properties of 4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid?
4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 61311578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).