4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

Systemtic Name: 4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Openeye Name: 4-[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]azo-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid CAS Name: 4-[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]azo-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid IUPAC Name: 4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Traditional Name: 4-[2,5-dimethoxy-4-(2-sulfoxyethylsulfonyl)phenyl]azo-5-keto-1-(4-sulfophenyl)-2-pyrazoline-3-carboxylic acid Formula: C20H20N4O14S3 MolecularWeight: 636.5862

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)OC)S(=O)(=O)CCOS(=O)(=O)O

Isomeric SMILES

COC1=CC(=C(C=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)OC)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C20H20N4O14S3/c1-36-14-10-16(39(28,29)8-7-38-41(33,34)35)15(37-2)9-13(14)21-22-17-18(20(26)27)23-24(19(17)25)11-3-5-12(6-4-11)40(30,31)32/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35)