2-[2-ethyl-6-(3-ethyl-4-nitro-phenyl)sulfanyl-3-nitro-phenyl]benzoic acid

Systemtic Name: 2-[2-ethyl-6-(3-ethyl-4-nitro-phenyl)sulfanyl-3-nitro-phenyl]benzoic acid Openeye Name: 2-[2-ethyl-6-(3-ethyl-4-nitro-phenyl)sulfanyl-3-nitro-phenyl]benzoic acid CAS Name: 2-[2-ethyl-6-[(3-ethyl-4-nitrophenyl)thio]-3-nitrophenyl]benzoic acid IUPAC Name: 2-[2-ethyl-6-(3-ethyl-4-nitrophenyl)sulfanyl-3-nitrophenyl]benzoic acid Traditional Name: 2-[2-ethyl-6-[(3-ethyl-4-nitro-phenyl)thio]-3-nitro-phenyl]benzoic acid Formula: C23H20N2O6S MolecularWeight: 452.4797

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1)SC2=C(C(=C(C=C2)[N+](=O)[O-])CC)C3=CC=CC=C3C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CCC1=C(C=CC(=C1)SC2=C(C(=C(C=C2)[N+](=O)[O-])CC)C3=CC=CC=C3C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C23H20N2O6S/c1-3-14-13-15(9-10-19(14)24(28)29)32-21-12-11-20(25(30)31)16(4-2)22(21)17-7-5-6-8-18(17)23(26)27/h5-13H,3-4H2,1-2H3,(H,26,27)