1-azanyl-4-[[4-(2-chloranylethanoylamino)-3-sulfo-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid

Systemtic Name: 1-azanyl-4-[[4-(2-chloranylethanoylamino)-3-sulfo-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid Openeye Name: 1-amino-4-[4-[(2-chloroacetyl)amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid CAS Name: 1-amino-4-[4-[(2-chloro-1-oxoethyl)amino]-3-sulfoanilino]-9,10-dioxo-2-anthracenesulfonic acid IUPAC Name: 1-amino-4-[4-[(2-chloroacetyl)amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid Traditional Name: 1-amino-4-[4-[(2-chloroacetyl)amino]-3-sulfo-anilino]-9,10-diketo-anthracene-2-sulfonic acid Formula: C22H16ClN3O9S2 MolecularWeight: 565.96014

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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)NC(=O)CCl)S(=O)(=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)NC(=O)CCl)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C22H16ClN3O9S2/c23-9-17(27)26-13-6-5-10(7-15(13)36(30,31)32)25-14-8-16(37(33,34)35)20(24)19-18(14)21(28)11-3-1-2-4-12(11)22(19)29/h1-8,25H,9,24H2,(H,26,27)(H,30,31,32)(H,33,34,35)