[4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 1-ethylsulfonylpiperidine-4-carboxylate

Systemtic Name: [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 1-ethylsulfonylpiperidine-4-carboxylate Openeye Name: [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 1-ethylsulfonylpiperidine-4-carboxylate CAS Name: 1-ethylsulfonyl-4-piperidinecarboxylic acid [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] ester IUPAC Name: [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 1-ethylsulfonylpiperidine-4-carboxylate Traditional Name: 1-esylisonipecotic acid [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] ester Formula: C18H25NO5S3 MolecularWeight: 431.5898

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CCC(CC1)C(=O)OC2=C(C=C(C=C2)C3SCCS3)OC

Isomeric SMILES

CCS(=O)(=O)N1CCC(CC1)C(=O)OC2=C(C=C(C=C2)C3SCCS3)OC

InChI

InChI=1S/C18H25NO5S3/c1-3-27(21,22)19-8-6-13(7-9-19)17(20)24-15-5-4-14(12-16(15)23-2)18-25-10-11-26-18/h4-5,12-13,18H,3,6-11H2,1-2H3