4-(4-methylphenyl)-2-[[4-(nitrooxymethyl)phenyl]carbonylsulfanylmethyl]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-(4-methylphenyl)-2-[[4-(nitrooxymethyl)phenyl]carbonylsulfanylmethyl]-4-oxidanylidene-butanoic acid Openeye Name: 2-[[4-(nitrooxymethyl)benzoyl]sulfanylmethyl]-4-oxo-4-(p-tolyl)butanoic acid CAS Name: 4-(4-methylphenyl)-2-[[[[4-(nitrooxymethyl)phenyl]-oxomethyl]thio]methyl]-4-oxobutanoic acid IUPAC Name: 4-(4-methylphenyl)-2-[[4-(nitrooxymethyl)benzoyl]sulfanylmethyl]-4-oxobutanoic acid Traditional Name: 4-keto-2-[[[4-(nitrooxymethyl)benzoyl]thio]methyl]-4-(p-tolyl)butyric acid Formula: C20H19NO7S MolecularWeight: 417.43236

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C2=CC=C(C=C2)CO[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C2=CC=C(C=C2)CO[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C20H19NO7S/c1-13-2-6-15(7-3-13)18(22)10-17(19(23)24)12-29-20(25)16-8-4-14(5-9-16)11-28-21(26)27/h2-9,17H,10-12H2,1H3,(H,23,24)