(3,3-dimethyl-2-oxidanylidene-butyl) 2-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)sulfanylbenzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 2-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)sulfanylbenzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 2-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)sulfanylbenzoate CAS Name: 2-[[2-nitro-4-(1-pyrrolidinylsulfonyl)phenyl]thio]benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylbenzoate Traditional Name: 2-[(2-nitro-4-pyrrolidinosulfonyl-phenyl)thio]benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C23H26N2O7S2 MolecularWeight: 506.59174

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1SC2=C(C=C(C=C2)S(=O)(=O)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=CC=CC=C1SC2=C(C=C(C=C2)S(=O)(=O)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H26N2O7S2/c1-23(2,3)21(26)15-32-22(27)17-8-4-5-9-19(17)33-20-11-10-16(14-18(20)25(28)29)34(30,31)24-12-6-7-13-24/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3