4-[2-[4-[2-(4-ethanoylsulfanylphenyl)ethynyl]-3-nitro-phenyl]ethynyl]benzoic acid

Systemtic Name: 4-[2-[4-[2-(4-ethanoylsulfanylphenyl)ethynyl]-3-nitro-phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-nitro-phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[4-[2-[4-(acetylthio)phenyl]ethynyl]-3-nitrophenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-nitrophenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[4-[2-[4-(acetylthio)phenyl]ethynyl]-3-nitro-phenyl]ethynyl]benzoic acid Formula: C25H15NO5S MolecularWeight: 441.4553

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1=CC=C(C=C1)C#CC2=C(C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(=O)SC1=CC=C(C=C1)C#CC2=C(C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C25H15NO5S/c1-17(27)32-23-14-8-19(9-15-23)4-10-21-11-7-20(16-24(21)26(30)31)3-2-18-5-12-22(13-6-18)25(28)29/h5-9,11-16H,1H3,(H,28,29)