[4-[3-(2-nitrophenyl)sulfanyl-2-oxidanyl-1-oxidanylidene-1-propoxy-propan-2-yl]phenyl] 4-nitrobenzoate

Systemtic Name: [4-[3-(2-nitrophenyl)sulfanyl-2-oxidanyl-1-oxidanylidene-1-propoxy-propan-2-yl]phenyl] 4-nitrobenzoate Openeye Name: [4-[1-hydroxy-1-[(2-nitrophenyl)sulfanylmethyl]-2-oxo-2-propoxy-ethyl]phenyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [4-[2-hydroxy-3-[(2-nitrophenyl)thio]-1-oxo-1-propoxypropan-2-yl]phenyl] ester IUPAC Name: [4-[2-hydroxy-3-(2-nitrophenyl)sulfanyl-1-oxo-1-propoxypropan-2-yl]phenyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [4-[1-hydroxy-2-keto-1-[[(2-nitrophenyl)thio]methyl]-2-propoxy-ethyl]phenyl] ester Formula: C25H22N2O9S MolecularWeight: 526.51518

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)C(CSC1=CC=CC=C1[N+](=O)[O-])(C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])O

Isomeric SMILES

CCCOC(=O)C(CSC1=CC=CC=C1[N+](=O)[O-])(C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])O

InChI

InChI=1S/C25H22N2O9S/c1-2-15-35-24(29)25(30,16-37-22-6-4-3-5-21(22)27(33)34)18-9-13-20(14-10-18)36-23(28)17-7-11-19(12-8-17)26(31)32/h3-14,30H,2,15-16H2,1H3