2-[6-(4-chloranyl-2-nitro-phenyl)hexylsulfanylmethyl]-2-oxidanyl-butanedioic acid

Systemtic Name: 2-[6-(4-chloranyl-2-nitro-phenyl)hexylsulfanylmethyl]-2-oxidanyl-butanedioic acid Openeye Name: 2-[6-(4-chloro-2-nitro-phenyl)hexylsulfanylmethyl]-2-hydroxy-butanedioic acid CAS Name: 2-[[6-(4-chloro-2-nitrophenyl)hexylthio]methyl]-2-hydroxybutanedioic acid IUPAC Name: 2-[6-(4-chloro-2-nitrophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid Traditional Name: 2-[[6-(4-chloro-2-nitro-phenyl)hexylthio]methyl]-2-hydroxy-succinic acid Formula: C17H22ClNO7S MolecularWeight: 419.87708

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1Cl)[N+](=O)[O-])CCCCCCSCC(CC(=O)O)(C(=O)O)O

Isomeric SMILES

C1=CC(=C(C=C1Cl)[N+](=O)[O-])CCCCCCSCC(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C17H22ClNO7S/c18-13-7-6-12(14(9-13)19(25)26)5-3-1-2-4-8-27-11-17(24,16(22)23)10-15(20)21/h6-7,9,24H,1-5,8,10-11H2,(H,20,21)(H,22,23)