4-(4-but-2-ynoxyphenyl)sulfonyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid Openeye Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(trifluoromethylsulfonyl)-4-piperidinecarboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-triflyl-isonipecotic acid Formula: C17H18F3NO7S2 MolecularWeight: 469.45253

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)S(=O)(=O)C(F)(F)F)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)S(=O)(=O)C(F)(F)F)C(=O)O

InChI

InChI=1S/C17H18F3NO7S2/c1-2-3-12-28-13-4-6-14(7-5-13)29(24,25)16(15(22)23)8-10-21(11-9-16)30(26,27)17(18,19)20/h4-7H,8-12H2,1H3,(H,22,23)