3-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid

Systemtic Name: 3-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid Openeye Name: 3-[4-[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]azo-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid CAS Name: 3-[4-[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]azo-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid IUPAC Name: 3-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid Traditional Name: 3-[5-keto-4-[2-methoxy-5-methyl-4-(2-sulfoxyethylsulfonyl)phenyl]azo-3-methyl-2-pyrazolin-1-yl]besylic acid Formula: C20H22N4O11S3 MolecularWeight: 590.60388

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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(=CC=C3)S(=O)(=O)O)C

Isomeric SMILES

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

InChI

InChI=1S/C20H22N4O11S3/c1-12-9-16(17(34-3)11-18(12)36(26,27)8-7-35-38(31,32)33)21-22-19-13(2)23-24(20(19)25)14-5-4-6-15(10-14)37(28,29)30/h4-6,9-11,19H,7-8H2,1-3H3,(H,28,29,30)(H,31,32,33)