5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid

C12H9FN2O2S — CID 113394307

IUPAC5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1Sc1ccncc1
InChIInChI=1S/C12H9FN2O2S/c13-9-6-11(10(14)5-8(9)12(16)17)18-7-1-3-15-4-2-7/h1-6H,14H2,(H,16,17)
InChIKeyJOGIJDBTOUSHCM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.65
Rot. Bonds3

About 5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid

5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid (PubChem CID 113394307) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid
PubChem CID113394307
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1Sc1ccncc1
InChIInChI=1S/C12H9FN2O2S/c13-9-6-11(10(14)5-8(9)12(16)17)18-7-1-3-15-4-2-7/h1-6H,14H2,(H,16,17)
InChIKeyJOGIJDBTOUSHCM-UHFFFAOYSA-N
XLogP2.65
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid (CID 113394307) is 5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid is Nc1cc(C(=O)O)c(F)cc1Sc1ccncc1.
What is the InChIKey of 5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid?
The InChIKey is JOGIJDBTOUSHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c13-9-6-11(10(14)5-8(9)12(16)17)18-7-1-3-15-4-2-7/h1-6H,14H2,(H,16,17).
What are the key properties of 5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid?
5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-pyridin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 113394307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).