2-(3-azanyl-6-azanylidene-4,5-disulfooxy-xanthen-9-yl)benzoic acid

Systemtic Name: 2-(3-azanyl-6-azanylidene-4,5-disulfooxy-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-amino-6-imino-4,5-disulfooxy-xanthen-9-yl)benzoic acid CAS Name: 2-(3-amino-6-imino-4,5-disulfooxy-9-xanthenyl)benzoic acid IUPAC Name: 2-(3-amino-6-imino-4,5-disulfooxyxanthen-9-yl)benzoic acid Traditional Name: 2-(3-amino-6-imino-4,5-disulfoxy-xanthen-9-yl)benzoic acid Formula: C20H14N2O11S2 MolecularWeight: 522.46196

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4OS(=O)(=O)O)N)OS(=O)(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4OS(=O)(=O)O)N)OS(=O)(=O)O)C(=O)O

InChI

InChI=1S/C20H14N2O11S2/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(23)24)12-6-8-14(22)19(33-35(28,29)30)17(12)31-16(11)18(13)32-34(25,26)27/h1-8,21H,22H2,(H,23,24)(H,25,26,27)(H,28,29,30)