[3-[[(2-chloranyl-4-nitro-phenyl)carbonyl-propan-2-yl-amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[(2-chloranyl-4-nitro-phenyl)carbonyl-propan-2-yl-amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[(2-chloro-4-nitro-benzoyl)-isopropyl-amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[[(2-chloro-4-nitrophenyl)-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[(2-chloro-4-nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[(2-chloro-4-nitro-benzoyl)-isopropyl-amino]methyl]phenyl] ester Formula: C23H20ClFN2O6S MolecularWeight: 506.931103

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C23H20ClFN2O6S/c1-15(2)26(23(28)21-11-8-18(27(29)30)13-22(21)24)14-16-4-3-5-19(12-16)33-34(31,32)20-9-6-17(25)7-10-20/h3-13,15H,14H2,1-2H3