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

Systemtic Name: 4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Openeye Name: 4-[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]azo-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid CAS Name: 4-[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]azo-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid IUPAC Name: 4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Traditional Name: 5-keto-4-[2-methoxy-5-methyl-4-(2-sulfoxyethylsulfonyl)phenyl]azo-1-(4-sulfophenyl)-2-pyrazoline-3-carboxylic acid Formula: C20H20N4O13S3 MolecularWeight: 620.5868

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)OC)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)OC)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C20H20N4O13S3/c1-11-9-14(15(36-2)10-16(11)38(28,29)8-7-37-40(33,34)35)21-22-17-18(20(26)27)23-24(19(17)25)12-3-5-13(6-4-12)39(30,31)32/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35)