disodium 1-azanyl-4-[[4-[(5-chloranyl-6-fluoranyl-2-methylsulfonyl-pyrimidin-4-yl)amino]phenyl]amino]-7-oxidanidylperoxysulfanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonate

Systemtic Name: disodium 1-azanyl-4-[[4-[(5-chloranyl-6-fluoranyl-2-methylsulfonyl-pyrimidin-4-yl)amino]phenyl]amino]-7-oxidanidylperoxysulfanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: disodium 1-amino-4-[4-[(5-chloro-6-fluoro-2-methylsulfonyl-pyrimidin-4-yl)amino]anilino]-7-oxidoperoxysulfanyl-9,10-dioxo-anthracene-2-sulfonate CAS Name: disodium 1-amino-4-[4-[(5-chloro-6-fluoro-2-methylsulfonyl-4-pyrimidinyl)amino]anilino]-7-(oxidodioxythio)-9,10-dioxo-2-anthracenesulfonate IUPAC Name: disodium 1-amino-4-[4-[(5-chloro-6-fluoro-2-methylsulfonylpyrimidin-4-yl)amino]anilino]-7-oxidoperoxysulfanyl-9,10-dioxoanthracene-2-sulfonate Traditional Name: disodium 1-amino-4-[4-[(5-chloro-6-fluoro-2-mesyl-pyrimidin-4-yl)amino]anilino]-9,10-diketo-7-(oxidoperoxythio)anthracene-2-sulfonate Formula: C25H15ClFN5Na2O10S3 MolecularWeight: 742.040043

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=NC(=C(C(=N1)F)Cl)NC2=CC=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=C(C4=O)C=C(C=C5)SOO[O-])N)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CS(=O)(=O)C1=NC(=C(C(=N1)F)Cl)NC2=CC=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=C(C4=O)C=C(C=C5)SOO[O-])N)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C25H17ClFN5O10S3.2Na/c1-44(36,37)25-31-23(27)19(26)24(32-25)30-11-4-2-10(3-5-11)29-15-9-16(45(38,39)40)20(28)18-17(15)21(33)13-7-6-12(43-42-41-35)8-14(13)22(18)34;;/h2-9,29,35H,28H2,1H3,(H,30,31,32)(H,38,39,40);;/q;2*+1/p-2