CAS 73129-13-2

2-[(2-Fluorophenyl)thio]-5-nitrobenzoic acid

Description:

2-[(2-Fluorophenyl)thio]-5-nitrobenzoic acid, identified by its CAS number 73129-13-2, is an organic compound characterized by the presence of a benzoic acid moiety substituted with both a nitro group and a thioether linkage to a fluorophenyl group. This compound typically exhibits a solid state at room temperature and is likely to be sparingly soluble in water, but more soluble in organic solvents due to its hydrophobic aromatic components. The presence of the nitro group introduces significant electron-withdrawing characteristics, which can influence its reactivity and interactions with biological systems. The fluorine atom in the 2-position of the phenyl ring can enhance lipophilicity and may affect the compound's pharmacokinetic properties. Additionally, the thioether linkage can impart unique chemical reactivity, making it a potential candidate for various applications in medicinal chemistry and material science. Overall, this compound's structural features suggest it may exhibit interesting biological activities, warranting further investigation.

Formula: C₁₃H₈FNO₄S

InChI: InChI=1S/C13H8FNO4S/c14-10-3-1-2-4-12(10)20-11-6-5-8(15(18)19)7-9(11)13(16)17/h1-7H,(H,16,17)

InChI key: InChIKey=WEEHNBNVAYPJQS-UHFFFAOYSA-N

SMILES: S(C1=C(C(O)=O)C=C(N(=O)=O)C=C1)C2=C(F)C=CC=C2

Synonyms:

• Benzoic acid, 2-[(2-fluorophenyl)thio]-5-nitro-
• 2-[(2-Fluorophenyl)sulfanyl]-5-nitrobenzoic acid
• 2-[(2-Fluorophenyl)thio]-5-nitrobenzoic acid