2-(thian-1-ium-1-yl)benzene-1,4-diol; 2,4,6-trinitrophenolate

Systemtic Name: 2-(thian-1-ium-1-yl)benzene-1,4-diol; 2,4,6-trinitrophenolate Openeye Name: 2-tetrahydrothiopyran-1-ium-1-ylbenzene-1,4-diol; 2,4,6-trinitrophenolate CAS Name: 2-(1-thian-1-iumyl)benzene-1,4-diol; 2,4,6-trinitrophenolate IUPAC Name: 2-(thian-1-ium-1-yl)benzene-1,4-diol; 2,4,6-trinitrophenolate Traditional Name: 2-tetrahydrothiopyran-1-ium-1-ylhydroquinone picrate Formula: C17H17N3O9S MolecularWeight: 439.39658

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[S+](CC1)C2=C(C=CC(=C2)O)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CC[S+](CC1)C2=C(C=CC(=C2)O)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C11H14O2S.C6H3N3O7/c12-9-4-5-10(13)11(8-9)14-6-2-1-3-7-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-5,8H,1-3,6-7H2,(H-,12,13);1-2,10H