[2-iodanyl-4-nitro-6-[oxidanyl(phenyl)methyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [2-iodanyl-4-nitro-6-[oxidanyl(phenyl)methyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [2-[hydroxy(phenyl)methyl]-6-iodo-4-nitro-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[hydroxy(phenyl)methyl]-6-iodo-4-nitrophenyl] ester IUPAC Name: [2-[hydroxy(phenyl)methyl]-6-iodo-4-nitrophenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[hydroxy(phenyl)methyl]-6-iodo-4-nitro-phenyl] ester Formula: C20H16INO6S MolecularWeight: 525.31361

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2C(C3=CC=CC=C3)O)[N+](=O)[O-])I

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2C(C3=CC=CC=C3)O)[N+](=O)[O-])I

InChI

InChI=1S/C20H16INO6S/c1-13-7-9-16(10-8-13)29(26,27)28-20-17(11-15(22(24)25)12-18(20)21)19(23)14-5-3-2-4-6-14/h2-12,19,23H,1H3