4-[(6-oxidanylidene-1,9-disulfo-5aH-pyren-4-yl)sulfonyloxy]pyrene-1,2,3-trisulfonic acid

Systemtic Name: 4-[(6-oxidanylidene-1,9-disulfo-5aH-pyren-4-yl)sulfonyloxy]pyrene-1,2,3-trisulfonic acid Openeye Name: 4-[(6-oxo-1,9-disulfo-5aH-pyren-4-yl)sulfonyloxy]pyrene-1,2,3-trisulfonic acid CAS Name: 4-[(6-oxo-1,9-disulfo-5aH-pyren-4-yl)sulfonyloxy]pyrene-1,2,3-trisulfonic acid IUPAC Name: 4-[(6-oxo-1,9-disulfo-5aH-pyren-4-yl)sulfonyloxy]pyrene-1,2,3-trisulfonic acid Traditional Name: 4-[(6-keto-1,9-disulfo-5aH-pyren-4-yl)sulfonyloxy]pyrene-1,2,3-trisulfonic acid Formula: C32H18O19S6 MolecularWeight: 898.86392

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C1)C=C(C4=C(C(=C(C(=C34)C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OS(=O)(=O)C5=CC6C(=O)C=CC7=C6C8=C5C=CC(=C8C=C7S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC2=C3C(=C1)C=C(C4=C(C(=C(C(=C34)C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OS(=O)(=O)C5=CC6C(=O)C=CC7=C6C8=C5C=CC(=C8C=C7S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C32H18O19S6/c33-20-8-6-15-23(53(37,38)39)12-19-22(52(34,35)36)9-7-16-24(11-18(20)26(15)27(16)19)57(49,50)51-21-10-14-3-1-2-13-4-5-17-28(25(13)14)29(21)31(55(43,44)45)32(56(46,47)48)30(17)54(40,41)42/h1-12,18H,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)