4-[5-methyl-4-oxidanyl-3-[[4-(2-sulfooxyethylsulfamoyl)phenyl]diazenyl]-3,4-dihydropyrazol-2-yl]benzoic acid

Systemtic Name: 4-[5-methyl-4-oxidanyl-3-[[4-(2-sulfooxyethylsulfamoyl)phenyl]diazenyl]-3,4-dihydropyrazol-2-yl]benzoic acid Openeye Name: 4-[4-hydroxy-5-methyl-3-[4-(2-sulfooxyethylsulfamoyl)phenyl]azo-3,4-dihydropyrazol-2-yl]benzoic acid CAS Name: 4-[4-hydroxy-5-methyl-3-[4-(2-sulfooxyethylsulfamoyl)phenyl]azo-3,4-dihydropyrazol-2-yl]benzoic acid IUPAC Name: 4-[4-hydroxy-5-methyl-3-[[4-(2-sulfooxyethylsulfamoyl)phenyl]diazenyl]-3,4-dihydropyrazol-2-yl]benzoic acid Traditional Name: 4-[4-hydroxy-3-methyl-5-[4-(2-sulfoxyethylsulfamoyl)phenyl]azo-2-pyrazolin-1-yl]benzoic acid Formula: C19H21N5O9S2 MolecularWeight: 527.52814

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(C1O)N=NC2=CC=C(C=C2)S(=O)(=O)NCCOS(=O)(=O)O)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=NN(C(C1O)N=NC2=CC=C(C=C2)S(=O)(=O)NCCOS(=O)(=O)O)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C19H21N5O9S2/c1-12-17(25)18(24(23-12)15-6-2-13(3-7-15)19(26)27)22-21-14-4-8-16(9-5-14)34(28,29)20-10-11-33-35(30,31)32/h2-9,17-18,20,25H,10-11H2,1H3,(H,26,27)(H,30,31,32)