1-nitro-2-(2-nitrophenyl)sulfanyl-benzene hydrate

Systemtic Name: 1-nitro-2-(2-nitrophenyl)sulfanyl-benzene hydrate Openeye Name: 1-nitro-2-(2-nitrophenyl)sulfanyl-benzene hydrate CAS Name: 1-nitro-2-[(2-nitrophenyl)thio]benzene hydrate IUPAC Name: 1-nitro-2-(2-nitrophenyl)sulfanylbenzene hydrate Traditional Name: 1-nitro-2-[(2-nitrophenyl)thio]benzene hydrate Formula: C60H42N10O21S5 MolecularWeight: 1399.35488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-].C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-].C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-].C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-].C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-].O

Isomeric SMILES

C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-].C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-].C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-].C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-].C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-].O

InChI

InChI=1S/5C12H8N2O4S.H2O/c5*15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18;/h5*1-8H;1H2