ethyl 2-(4-nitrophenyl)-8-phenylsulfanyl-octanoate

Systemtic Name: ethyl 2-(4-nitrophenyl)-8-phenylsulfanyl-octanoate Openeye Name: ethyl 2-(4-nitrophenyl)-8-phenylsulfanyl-octanoate CAS Name: 2-(4-nitrophenyl)-8-(phenylthio)octanoic acid ethyl ester IUPAC Name: ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate Traditional Name: 2-(4-nitrophenyl)-8-(phenylthio)caprylic acid ethyl ester Formula: C22H27NO4S MolecularWeight: 401.51908

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCCCCCSC1=CC=CC=C1)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C(CCCCCCSC1=CC=CC=C1)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C22H27NO4S/c1-2-27-22(24)21(18-13-15-19(16-14-18)23(25)26)12-8-3-4-9-17-28-20-10-6-5-7-11-20/h5-7,10-11,13-16,21H,2-4,8-9,12,17H2,1H3