5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid; 2-(phenylmethyl)butanedioic acid

Systemtic Name: 5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid; 2-(phenylmethyl)butanedioic acid Openeye Name: 2-benzylbutanedioic acid; 5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid CAS Name: 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid; 2-(phenylmethyl)butanedioic acid IUPAC Name: 2-benzylbutanedioic acid; 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid Traditional Name: 2-benzylsuccinic acid; 5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid Formula: C25H20N2O12S2 MolecularWeight: 604.5625

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O.C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O.C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C14H8N2O8S2.C11H12O4/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20;12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-6H,(H,17,18)(H,19,20);1-5,9H,6-7H2,(H,12,13)(H,14,15)