2-[8-(2-carboxyphenyl)sulfanyl-4,5-dinitro-9,10-bis(oxidanylidene)anthracen-1-yl]sulfanylbenzoic acid

Systemtic Name: 2-[8-(2-carboxyphenyl)sulfanyl-4,5-dinitro-9,10-bis(oxidanylidene)anthracen-1-yl]sulfanylbenzoic acid Openeye Name: 2-[[8-(2-carboxyphenyl)sulfanyl-4,5-dinitro-9,10-dioxo-1-anthryl]sulfanyl]benzoic acid CAS Name: 2-[[8-[(2-carboxyphenyl)thio]-4,5-dinitro-9,10-dioxo-1-anthracenyl]thio]benzoic acid IUPAC Name: 2-[8-(2-carboxyphenyl)sulfanyl-4,5-dinitro-9,10-dioxoanthracen-1-yl]sulfanylbenzoic acid Traditional Name: 2-[[8-[(2-carboxyphenyl)thio]-9,10-diketo-4,5-dinitro-1-anthryl]thio]benzoic acid Formula: C28H14N2O10S2 MolecularWeight: 602.54816

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)O)SC2=C3C(=C(C=C2)[N+](=O)[O-])C(=O)C4=C(C=CC(=C4C3=O)SC5=CC=CC=C5C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)O)SC2=C3C(=C(C=C2)[N+](=O)[O-])C(=O)C4=C(C=CC(=C4C3=O)SC5=CC=CC=C5C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C28H14N2O10S2/c31-25-21-15(29(37)38)9-11-19(41-17-7-3-1-5-13(17)27(33)34)23(21)26(32)24-20(12-10-16(22(24)25)30(39)40)42-18-8-4-2-6-14(18)28(35)36/h1-12H,(H,33,34)(H,35,36)