trisodium 2-chloranyl-5-[[3-methyl-5-oxidanylidene-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-4-sulfonato-benzoate

Systemtic Name: trisodium 2-chloranyl-5-[[3-methyl-5-oxidanylidene-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-4-sulfonato-benzoate Openeye Name: trisodium 2-chloro-5-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]azo]-4-sulfonato-benzoate CAS Name: trisodium 2-chloro-5-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]azo]-4-sulfonatobenzoate IUPAC Name: trisodium 2-chloro-5-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-4-sulfonatobenzoate Traditional Name: trisodium 2-chloro-5-[[5-keto-3-methyl-1-[4-(2-sulfoxyethylsulfonyl)phenyl]-2-pyrazolin-4-yl]azo]-4-sulfonato-benzoate Formula: C19H15ClN4Na3O12S3+ MolecularWeight: 691.95931

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=C(C=C(C(=C2)C(=O)[O-])Cl)S(=O)(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O.[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=C(C=C(C(=C2)C(=O)[O-])Cl)S(=O)(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O.[Na+].[Na+].[Na+]

InChI

InChI=1S/C19H17ClN4O12S3.3Na/c1-10-17(22-21-15-8-13(19(26)27)14(20)9-16(15)38(30,31)32)18(25)24(23-10)11-2-4-12(5-3-11)37(28,29)7-6-36-39(33,34)35;;;/h2-5,8-9,17H,6-7H2,1H3,(H,26,27)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-2