5-acetamido-2-[[3-methyl-5-oxidanylidene-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid

Systemtic Name: 5-acetamido-2-[[3-methyl-5-oxidanylidene-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid Openeye Name: 5-acetamido-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonic acid CAS Name: 5-acetamido-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonic acid IUPAC Name: 5-acetamido-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid Traditional Name: 5-acetamido-2-[[5-keto-3-methyl-1-(3-sulfophenyl)-2-pyrazolin-4-yl]azo]besylic acid Formula: C18H17N5O8S2 MolecularWeight: 495.48628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)NC(=O)C)S(=O)(=O)O)C3=CC(=CC=C3)S(=O)(=O)O

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)NC(=O)C)S(=O)(=O)O)C3=CC(=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C18H17N5O8S2/c1-10-17(18(25)23(22-10)13-4-3-5-14(9-13)32(26,27)28)21-20-15-7-6-12(19-11(2)24)8-16(15)33(29,30)31/h3-9,17H,1-2H3,(H,19,24)(H,26,27,28)(H,29,30,31)