sodium; 5-methyl-2-nitro-3-phenyl-1-benzofuran; 2-sulfanylethanoate; dihydrate

Systemtic Name: sodium; 5-methyl-2-nitro-3-phenyl-1-benzofuran; 2-sulfanylethanoate; dihydrate Openeye Name: sodium; 5-methyl-2-nitro-3-phenyl-benzofuran; 2-sulfanylacetate; dihydrate CAS Name: sodium; 2-mercaptoacetate; 5-methyl-2-nitro-3-phenylbenzofuran; dihydrate IUPAC Name: sodium; 5-methyl-2-nitro-3-phenyl-1-benzofuran; 2-sulfanylacetate; dihydrate Traditional Name: sodium; 2-mercaptoacetate; 5-methyl-2-nitro-3-phenyl-benzofuran; dihydrate Formula: C17H18NNaO7S MolecularWeight: 403.38209

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(=C2C3=CC=CC=C3)[N+](=O)[O-].C(C(=O)[O-])S.O.O.[Na+]

Isomeric SMILES

CC1=CC2=C(C=C1)OC(=C2C3=CC=CC=C3)[N+](=O)[O-].C(C(=O)[O-])S.O.O.[Na+]

InChI

InChI=1S/C15H11NO3.C2H4O2S.Na.2H2O/c1-10-7-8-13-12(9-10)14(15(19-13)16(17)18)11-5-3-2-4-6-11;3-2(4)1-5;;;/h2-9H,1H3;5H,1H2,(H,3,4);;2*1H2/q;;+1;;/p-1