3-[3-[2-carboxy-5-methylsulfanyl-6-(oxidanylamino)-6-oxidanylidene-hexyl]phenyl]benzoic acid

Systemtic Name: 3-[3-[2-carboxy-5-methylsulfanyl-6-(oxidanylamino)-6-oxidanylidene-hexyl]phenyl]benzoic acid Openeye Name: 3-[3-[2-carboxy-6-(hydroxyamino)-5-methylsulfanyl-6-oxo-hexyl]phenyl]benzoic acid CAS Name: 3-[3-[2-carboxy-6-(hydroxyamino)-5-(methylthio)-6-oxohexyl]phenyl]benzoic acid IUPAC Name: 3-[3-[2-carboxy-6-(hydroxyamino)-5-methylsulfanyl-6-oxohexyl]phenyl]benzoic acid Traditional Name: 3-[3-[2-carboxy-6-(hydroxyamino)-6-keto-5-(methylthio)hexyl]phenyl]benzoic acid Formula: C21H23NO6S MolecularWeight: 417.47542

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Descriptors Computed from Structure

Canonical SMILES:

CSC(CCC(CC1=CC=CC(=C1)C2=CC(=CC=C2)C(=O)O)C(=O)O)C(=O)NO

Isomeric SMILES

CSC(CCC(CC1=CC=CC(=C1)C2=CC(=CC=C2)C(=O)O)C(=O)O)C(=O)NO

InChI

InChI=1S/C21H23NO6S/c1-29-18(19(23)22-28)9-8-17(21(26)27)11-13-4-2-5-14(10-13)15-6-3-7-16(12-15)20(24)25/h2-7,10,12,17-18,28H,8-9,11H2,1H3,(H,22,23)(H,24,25)(H,26,27)