(4-oxidanylidene-4-thiophen-2-yl-butyl) 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: (4-oxidanylidene-4-thiophen-2-yl-butyl) 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [4-oxo-4-(2-thienyl)butyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid (4-oxo-4-thiophen-2-ylbutyl) ester IUPAC Name: (4-oxo-4-thiophen-2-ylbutyl) 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [4-keto-4-(2-thienyl)butyl] ester Formula: C16H15NO7S2 MolecularWeight: 397.4228

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCCCC(=O)C2=CC=CS2)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCCCC(=O)C2=CC=CS2)[N+](=O)[O-]

InChI

InChI=1S/C16H15NO7S2/c1-26(22,23)15-7-6-11(10-12(15)17(20)21)16(19)24-8-2-4-13(18)14-5-3-9-25-14/h3,5-7,9-10H,2,4,8H2,1H3