4-[[4-chloranyl-6-[(8-oxidanyl-3,6-disulfo-naphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid

Systemtic Name: 4-[[4-chloranyl-6-[(8-oxidanyl-3,6-disulfo-naphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid Openeye Name: 4-[[4-chloro-6-[(8-hydroxy-3,6-disulfo-1-naphthyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid CAS Name: 4-[[4-chloro-6-[(8-hydroxy-3,6-disulfo-1-naphthalenyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid IUPAC Name: 4-[[4-chloro-6-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid Traditional Name: 4-[[4-chloro-6-[(8-hydroxy-3,6-disulfo-1-naphthyl)amino]-s-triazin-2-yl]amino]benzoic acid Formula: C20H14ClN5O9S2 MolecularWeight: 567.93626

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O

InChI

InChI=1S/C20H14ClN5O9S2/c21-18-24-19(22-11-3-1-9(2-4-11)17(28)29)26-20(25-18)23-14-7-12(36(30,31)32)5-10-6-13(37(33,34)35)8-15(27)16(10)14/h1-8,27H,(H,28,29)(H,30,31,32)(H,33,34,35)(H2,22,23,24,25,26)