3-(3-carboxy-6-methyl-2-nitro-phenyl)sulfanyl-4-methyl-2,6-dinitro-5-oxidanyl-benzoic acid

Systemtic Name: 3-(3-carboxy-6-methyl-2-nitro-phenyl)sulfanyl-4-methyl-2,6-dinitro-5-oxidanyl-benzoic acid Openeye Name: 3-(3-carboxy-6-methyl-2-nitro-phenyl)sulfanyl-5-hydroxy-4-methyl-2,6-dinitro-benzoic acid CAS Name: 3-[(3-carboxy-6-methyl-2-nitrophenyl)thio]-5-hydroxy-4-methyl-2,6-dinitrobenzoic acid IUPAC Name: 3-(3-carboxy-6-methyl-2-nitrophenyl)sulfanyl-5-hydroxy-4-methyl-2,6-dinitrobenzoic acid Traditional Name: 3-[(3-carboxy-6-methyl-2-nitro-phenyl)thio]-5-hydroxy-4-methyl-2,6-dinitro-benzoic acid Formula: C16H11N3O11S MolecularWeight: 453.33704

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)C(=O)O)[N+](=O)[O-])SC2=C(C(=C(C(=C2C)O)[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=C(C=C1)C(=O)O)[N+](=O)[O-])SC2=C(C(=C(C(=C2C)O)[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C16H11N3O11S/c1-5-3-4-7(15(21)22)9(17(25)26)13(5)31-14-6(2)12(20)10(18(27)28)8(16(23)24)11(14)19(29)30/h3-4,20H,1-2H3,(H,21,22)(H,23,24)