4-(3-chloranylsulfonyl-4-methyl-phenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

Systemtic Name: 4-(3-chloranylsulfonyl-4-methyl-phenyl)-1,10-phenanthroline-2,9-dicarboxylic acid Openeye Name: 4-(3-chlorosulfonyl-4-methyl-phenyl)-1,10-phenanthroline-2,9-dicarboxylic acid CAS Name: 4-(3-chlorosulfonyl-4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxylic acid IUPAC Name: 4-(3-chlorosulfonyl-4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxylic acid Traditional Name: 4-(3-chlorosulfonyl-4-methyl-phenyl)-1,10-phenanthroline-2,9-dicarboxylic acid Formula: C21H13ClN2O6S MolecularWeight: 456.85572

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=CC(=NC3=C2C=CC4=C3N=C(C=C4)C(=O)O)C(=O)O)S(=O)(=O)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)C2=CC(=NC3=C2C=CC4=C3N=C(C=C4)C(=O)O)C(=O)O)S(=O)(=O)Cl

InChI

InChI=1S/C21H13ClN2O6S/c1-10-2-3-12(8-17(10)31(22,29)30)14-9-16(21(27)28)24-19-13(14)6-4-11-5-7-15(20(25)26)23-18(11)19/h2-9H,1H3,(H,25,26)(H,27,28)