4-(4-methylphenyl)-2-(4-nitrooxybutanoylsulfanylmethyl)-4-oxidanylidene-butanoic acid

Systemtic Name: 4-(4-methylphenyl)-2-(4-nitrooxybutanoylsulfanylmethyl)-4-oxidanylidene-butanoic acid Openeye Name: 2-(4-nitrooxybutanoylsulfanylmethyl)-4-oxo-4-(p-tolyl)butanoic acid CAS Name: 4-(4-methylphenyl)-2-[[(4-nitrooxy-1-oxobutyl)thio]methyl]-4-oxobutanoic acid IUPAC Name: 4-(4-methylphenyl)-2-(4-nitrooxybutanoylsulfanylmethyl)-4-oxobutanoic acid Traditional Name: 4-keto-2-[(4-nitrooxybutanoylthio)methyl]-4-(p-tolyl)butyric acid Formula: C16H19NO7S MolecularWeight: 369.38956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CC(CSC(=O)CCCO[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)CC(CSC(=O)CCCO[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C16H19NO7S/c1-11-4-6-12(7-5-11)14(18)9-13(16(20)21)10-25-15(19)3-2-8-24-17(22)23/h4-7,13H,2-3,8-10H2,1H3,(H,20,21)