2-[[4-[[4-[[5-chloranyl-2,4-bis(fluoranyl)-1,4-dihydropyrimidin-6-yl]amino]-2-methyl-phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

Systemtic Name: 2-[[4-[[4-[[5-chloranyl-2,4-bis(fluoranyl)-1,4-dihydropyrimidin-6-yl]amino]-2-methyl-phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid Openeye Name: 2-[[4-[4-[(5-chloro-2,4-difluoro-1,4-dihydropyrimidin-6-yl)amino]-2-methyl-phenyl]azo-7-(trioxidanylsulfanyl)-1-naphthyl]azo]-4-(trioxidanylsulfanyl)benzenesulfonic acid CAS Name: 2-[[4-[4-[(5-chloro-2,4-difluoro-1,4-dihydropyrimidin-6-yl)amino]-2-methylphenyl]azo-7-(trioxidanylthio)-1-naphthalenyl]azo]-4-(trioxidanylthio)benzenesulfonic acid IUPAC Name: 2-[[4-[[4-[(5-chloro-2,4-difluoro-1,4-dihydropyrimidin-6-yl)amino]-2-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid Traditional Name: 2-[[4-[4-[(5-chloro-2,4-difluoro-1,4-dihydropyrimidin-6-yl)amino]-2-methyl-phenyl]azo-7-(trioxidanylthio)-1-naphthyl]azo]-4-(trioxidanylthio)besylic acid Formula: C27H20ClF2N7O9S3 MolecularWeight: 756.134006

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC2=C(C(N=C(N2)F)F)Cl)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=C(C=CC(=C5)SOOO)S(=O)(=O)O)SOOO

Isomeric SMILES

CC1=C(C=CC(=C1)NC2=C(C(N=C(N2)F)F)Cl)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=C(C=CC(=C5)SOOO)S(=O)(=O)O)SOOO

InChI

InChI=1S/C27H20ClF2N7O9S3/c1-13-10-14(31-26-24(28)25(29)32-27(30)33-26)2-6-19(13)34-35-20-7-8-21(18-11-15(47-45-43-38)3-5-17(18)20)36-37-22-12-16(48-46-44-39)4-9-23(22)49(40,41)42/h2-12,25,31,38-39H,1H3,(H,32,33)(H,40,41,42)