3-[4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]phenoxy]sulfonylbenzoic acid

Systemtic Name: 3-[4-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]phenoxy]sulfonylbenzoic acid Openeye Name: 3-[4-[(4-amino-9,10-dioxo-3-sulfo-1-anthryl)amino]phenoxy]sulfonylbenzoic acid CAS Name: 3-[4-[(4-amino-9,10-dioxo-3-sulfo-1-anthracenyl)amino]phenoxy]sulfonylbenzoic acid IUPAC Name: 3-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenoxy]sulfonylbenzoic acid Traditional Name: 3-[4-[(4-amino-9,10-diketo-3-sulfo-1-anthryl)amino]phenoxy]sulfonylbenzoic acid Formula: C27H18N2O10S2 MolecularWeight: 594.56922

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)OS(=O)(=O)C5=CC=CC(=C5)C(=O)O)S(=O)(=O)O)N

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)OS(=O)(=O)C5=CC=CC(=C5)C(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C27H18N2O10S2/c28-24-21(40(34,35)36)13-20(22-23(24)26(31)19-7-2-1-6-18(19)25(22)30)29-15-8-10-16(11-9-15)39-41(37,38)17-5-3-4-14(12-17)27(32)33/h1-13,29H,28H2,(H,32,33)(H,34,35,36)