5-azanyl-2-[2,7-bis(chloranyl)-4,5-diethoxy-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-4-sulfo-benzoic acid

Systemtic Name: 5-azanyl-2-[2,7-bis(chloranyl)-4,5-diethoxy-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-4-sulfo-benzoic acid Openeye Name: 5-amino-2-(2,7-dichloro-4,5-diethoxy-3-hydroxy-6-oxo-xanthen-9-yl)-4-sulfo-benzoic acid CAS Name: 5-amino-2-(2,7-dichloro-4,5-diethoxy-3-hydroxy-6-oxo-9-xanthenyl)-4-sulfobenzoic acid IUPAC Name: 5-amino-2-(2,7-dichloro-4,5-diethoxy-3-hydroxy-6-oxoxanthen-9-yl)-4-sulfobenzoic acid Traditional Name: 5-amino-2-(2,7-dichloro-4,5-diethoxy-3-hydroxy-6-keto-xanthen-9-yl)-4-sulfo-benzoic acid Formula: C24H19Cl2NO10S MolecularWeight: 584.37936

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C2C(=CC(=C1O)Cl)C(=C3C=C(C(=O)C(=C3O2)OCC)Cl)C4=CC(=C(C=C4C(=O)O)N)S(=O)(=O)O

Isomeric SMILES

CCOC1=C2C(=CC(=C1O)Cl)C(=C3C=C(C(=O)C(=C3O2)OCC)Cl)C4=CC(=C(C=C4C(=O)O)N)S(=O)(=O)O

InChI

InChI=1S/C24H19Cl2NO10S/c1-3-35-22-18(28)13(25)5-11-17(9-8-16(38(32,33)34)15(27)7-10(9)24(30)31)12-6-14(26)19(29)23(36-4-2)21(12)37-20(11)22/h5-8,28H,3-4,27H2,1-2H3,(H,30,31)(H,32,33,34)