4-[(2-nitrophenyl)methylsulfinyl]benzoic acid; (sulfinoamino)methylbenzene

Systemtic Name: 4-[(2-nitrophenyl)methylsulfinyl]benzoic acid; (sulfinoamino)methylbenzene Openeye Name: 4-[(2-nitrophenyl)methylsulfinyl]benzoic acid; (sulfinoamino)methylbenzene CAS Name: 4-[(2-nitrophenyl)methylsulfinyl]benzoic acid; (sulfinoamino)methylbenzene IUPAC Name: 4-[(2-nitrophenyl)methylsulfinyl]benzoic acid; (sulfinoamino)methylbenzene Traditional Name: 4-(2-nitrobenzyl)sulfinylbenzoic acid; (sulfinoamino)methylbenzene Formula: C21H20N2O7S2 MolecularWeight: 476.5227

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNS(=O)O.C1=CC=C(C(=C1)CS(=O)C2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CNS(=O)O.C1=CC=C(C(=C1)CS(=O)C2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C14H11NO5S.C7H9NO2S/c16-14(17)10-5-7-12(8-6-10)21(20)9-11-3-1-2-4-13(11)15(18)19;9-11(10)8-6-7-4-2-1-3-5-7/h1-8H,9H2,(H,16,17);1-5,8H,6H2,(H,9,10)