[4-(1,3-benzodioxol-5-ylcarbamoyl)phenyl] 2-methyl-5-nitro-benzenesulfonate

Systemtic Name: [4-(1,3-benzodioxol-5-ylcarbamoyl)phenyl] 2-methyl-5-nitro-benzenesulfonate Openeye Name: [4-(1,3-benzodioxol-5-ylcarbamoyl)phenyl] 2-methyl-5-nitro-benzenesulfonate CAS Name: 2-methyl-5-nitrobenzenesulfonic acid [4-[(1,3-benzodioxol-5-ylamino)-oxomethyl]phenyl] ester IUPAC Name: [4-(1,3-benzodioxol-5-ylcarbamoyl)phenyl] 2-methyl-5-nitrobenzenesulfonate Traditional Name: 2-methyl-5-nitro-benzenesulfonic acid [4-(1,3-benzodioxol-5-ylcarbamoyl)phenyl] ester Formula: C21H16N2O8S MolecularWeight: 456.42534

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H16N2O8S/c1-13-2-6-16(23(25)26)11-20(13)32(27,28)31-17-7-3-14(4-8-17)21(24)22-15-5-9-18-19(10-15)30-12-29-18/h2-11H,12H2,1H3,(H,22,24)