disodium 6-[[1-(2-chloranyl-5-sulfonato-phenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonate

Systemtic Name: disodium 6-[[1-(2-chloranyl-5-sulfonato-phenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonate Openeye Name: disodium 6-[[1-(2-chloro-5-sulfonato-phenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonate CAS Name: disodium 6-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonate IUPAC Name: disodium 6-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonate Traditional Name: disodium 6-[[1-(2-chloro-5-sulfonato-phenyl)-5-keto-3-methyl-2-pyrazolin-4-yl]azo]-2-esyl-1,3-benzothiazole-7-sulfonate Formula: C19H14ClN5Na2O9S4 MolecularWeight: 666.0351

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=NC2=C(S1)C(=C(C=C2)N=NC3C(=NN(C3=O)C4=C(C=CC(=C4)S(=O)(=O)[O-])Cl)C)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCS(=O)(=O)C1=NC2=C(S1)C(=C(C=C2)N=NC3C(=NN(C3=O)C4=C(C=CC(=C4)S(=O)(=O)[O-])Cl)C)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C19H16ClN5O9S4.2Na/c1-3-36(27,28)19-21-12-6-7-13(17(16(12)35-19)38(32,33)34)22-23-15-9(2)24-25(18(15)26)14-8-10(37(29,30)31)4-5-11(14)20;;/h4-8,15H,3H2,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2