ethyl 4-[aminomethyl-(4-methylphenyl)sulfonyl-amino]benzoate; 2,4,6-trinitrophenol

Systemtic Name: ethyl 4-[aminomethyl-(4-methylphenyl)sulfonyl-amino]benzoate; 2,4,6-trinitrophenol Openeye Name: ethyl 4-[aminomethyl(p-tolylsulfonyl)amino]benzoate; picric acid CAS Name: 4-[aminomethyl-(4-methylphenyl)sulfonylamino]benzoic acid ethyl ester; 2,4,6-trinitrophenol IUPAC Name: ethyl 4-[aminomethyl-(4-methylphenyl)sulfonylamino]benzoate; 2,4,6-trinitrophenol Traditional Name: 4-[aminomethyl(tosyl)amino]benzoic acid ethyl ester; picric acid Formula: C23H23N5O11S MolecularWeight: 577.52062

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)N(CN)S(=O)(=O)C2=CC=C(C=C2)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)N(CN)S(=O)(=O)C2=CC=C(C=C2)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H20N2O4S.C6H3N3O7/c1-3-23-17(20)14-6-8-15(9-7-14)19(12-18)24(21,22)16-10-4-13(2)5-11-16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-11H,3,12,18H2,1-2H3;1-2,10H