5-[4-[3,5-ditert-butyl-4-(3-oxidanylpropoxy)phenyl]sulfanylpiperidin-1-yl]sulfonyl-1-methyl-pyrrole-2-carboxylic acid

Systemtic Name: 5-[4-[3,5-ditert-butyl-4-(3-oxidanylpropoxy)phenyl]sulfanylpiperidin-1-yl]sulfonyl-1-methyl-pyrrole-2-carboxylic acid Openeye Name: 5-[[4-[3,5-ditert-butyl-4-(3-hydroxypropoxy)phenyl]sulfanyl-1-piperidyl]sulfonyl]-1-methyl-pyrrole-2-carboxylic acid CAS Name: 5-[[4-[[3,5-ditert-butyl-4-(3-hydroxypropoxy)phenyl]thio]-1-piperidinyl]sulfonyl]-1-methyl-2-pyrrolecarboxylic acid IUPAC Name: 5-[4-[3,5-ditert-butyl-4-(3-hydroxypropoxy)phenyl]sulfanylpiperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid Traditional Name: 5-[4-[[3,5-ditert-butyl-4-(3-hydroxypropoxy)phenyl]thio]piperidino]sulfonyl-1-methyl-pyrrole-2-carboxylic acid Formula: C28H42N2O6S2 MolecularWeight: 566.77288

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1OCCCO)C(C)(C)C)SC2CCN(CC2)S(=O)(=O)C3=CC=C(N3C)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1OCCCO)C(C)(C)C)SC2CCN(CC2)S(=O)(=O)C3=CC=C(N3C)C(=O)O

InChI

InChI=1S/C28H42N2O6S2/c1-27(2,3)21-17-20(18-22(28(4,5)6)25(21)36-16-8-15-31)37-19-11-13-30(14-12-19)38(34,35)24-10-9-23(26(32)33)29(24)7/h9-10,17-19,31H,8,11-16H2,1-7H3,(H,32,33)