5-oxidanyl-1-[4-(5-oxidanylhex-3-yn-2-yloxy)phenyl]sulfonyl-piperidine-3-carboxylic acid

Systemtic Name: 5-oxidanyl-1-[4-(5-oxidanylhex-3-yn-2-yloxy)phenyl]sulfonyl-piperidine-3-carboxylic acid Openeye Name: 5-hydroxy-1-[4-(4-hydroxy-1-methyl-pent-2-ynoxy)phenyl]sulfonyl-piperidine-3-carboxylic acid CAS Name: 5-hydroxy-1-[4-(5-hydroxyhex-3-yn-2-yloxy)phenyl]sulfonyl-3-piperidinecarboxylic acid IUPAC Name: 5-hydroxy-1-[4-(5-hydroxyhex-3-yn-2-yloxy)phenyl]sulfonylpiperidine-3-carboxylic acid Traditional Name: 5-hydroxy-1-[4-(4-hydroxy-1-methyl-pent-2-ynoxy)phenyl]sulfonyl-nipecotic acid Formula: C18H23NO7S MolecularWeight: 397.44272

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CC(CC(C2)O)C(=O)O)O

Isomeric SMILES

CC(C#CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CC(CC(C2)O)C(=O)O)O

InChI

InChI=1S/C18H23NO7S/c1-12(20)3-4-13(2)26-16-5-7-17(8-6-16)27(24,25)19-10-14(18(22)23)9-15(21)11-19/h5-8,12-15,20-21H,9-11H2,1-2H3,(H,22,23)