3-(4-but-2-ynoxyphenyl)-1-[(4-chlorophenyl)methyl]-2-sulfonyl-piperidin-1-ium-1-carboxylic acid

Systemtic Name: 3-(4-but-2-ynoxyphenyl)-1-[(4-chlorophenyl)methyl]-2-sulfonyl-piperidin-1-ium-1-carboxylic acid Openeye Name: 3-(4-but-2-ynoxyphenyl)-1-[(4-chlorophenyl)methyl]-2-sulfonyl-piperidin-1-ium-1-carboxylic acid CAS Name: 3-(4-but-2-ynoxyphenyl)-1-[(4-chlorophenyl)methyl]-2-sulfonyl-1-piperidin-1-iumcarboxylic acid IUPAC Name: 3-(4-but-2-ynoxyphenyl)-1-[(4-chlorophenyl)methyl]-2-sulfonylpiperidin-1-ium-1-carboxylic acid Traditional Name: 3-(4-but-2-ynoxyphenyl)-1-(4-chlorobenzyl)-2-sulfonyl-piperidin-1-ium-1-carboxylic acid Formula: C23H23ClNO5S+ MolecularWeight: 460.95042

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)C2CCC[N+](C2=S(=O)=O)(CC3=CC=C(C=C3)Cl)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)C2CCC[N+](C2=S(=O)=O)(CC3=CC=C(C=C3)Cl)C(=O)O

InChI

InChI=1S/C23H22ClNO5S/c1-2-3-15-30-20-12-8-18(9-13-20)21-5-4-14-25(23(26)27,22(21)31(28)29)16-17-6-10-19(24)11-7-17/h6-13,21H,4-5,14-16H2,1H3/p+1