methyl 2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanylethanoate

Systemtic Name: methyl 2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanylethanoate Openeye Name: methyl 2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanylacetate CAS Name: 2-[[4-(1-azepanylsulfonyl)-2-nitrophenyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanylacetate Traditional Name: 2-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]thio]acetic acid methyl ester Formula: C15H20N2O6S2 MolecularWeight: 388.4591

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CSC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)CSC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C15H20N2O6S2/c1-23-15(18)11-24-14-7-6-12(10-13(14)17(19)20)25(21,22)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3