2-chloranyl-5-[[3-methyl-5-oxidanylidene-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-4-sulfo-benzoic acid

Systemtic Name: 2-chloranyl-5-[[3-methyl-5-oxidanylidene-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-4-sulfo-benzoic acid Openeye Name: 2-chloro-5-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]azo]-4-sulfo-benzoic acid CAS Name: 2-chloro-5-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]azo]-4-sulfobenzoic acid IUPAC Name: 2-chloro-5-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic acid Traditional Name: 2-chloro-5-[[5-keto-3-methyl-1-[4-(2-sulfoxyethylsulfonyl)phenyl]-2-pyrazolin-4-yl]azo]-4-sulfo-benzoic acid Formula: C19H17ClN4O12S3 MolecularWeight: 625.00588

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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

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

InChI

InChI=1S/C19H17ClN4O12S3/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)