sodium [6-carboxy-4,5-bis(oxidanyl)-9,10-bis(oxidanylidene)-7-propyl-anthracen-2-yl] sulfate

Systemtic Name: sodium [6-carboxy-4,5-bis(oxidanyl)-9,10-bis(oxidanylidene)-7-propyl-anthracen-2-yl] sulfate Openeye Name: sodium (6-carboxy-4,5-dihydroxy-9,10-dioxo-7-propyl-2-anthryl) sulfate CAS Name: sodium (6-carboxy-4,5-dihydroxy-9,10-dioxo-7-propyl-2-anthracenyl) sulfate IUPAC Name: sodium (6-carboxy-4,5-dihydroxy-9,10-dioxo-7-propylanthracen-2-yl) sulfate Traditional Name: sodium (6-carboxy-4,5-dihydroxy-9,10-diketo-7-propyl-2-anthryl) sulfate Formula: C18H13NaO10S MolecularWeight: 444.34459

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OS(=O)(=O)[O-])O)C(=O)O.[Na+]

Isomeric SMILES

CCCC1=C(C(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OS(=O)(=O)[O-])O)C(=O)O.[Na+]

InChI

InChI=1S/C18H14O10S.Na/c1-2-3-7-4-9-14(16(21)12(7)18(23)24)17(22)13-10(15(9)20)5-8(6-11(13)19)28-29(25,26)27;/h4-6,19,21H,2-3H2,1H3,(H,23,24)(H,25,26,27);/q;+1/p-1