[2-(oxidanylcarbamoyl)-4,6-di(propan-2-yl)phenyl] 4-but-2-ynoxybenzenesulfonate

Systemtic Name: [2-(oxidanylcarbamoyl)-4,6-di(propan-2-yl)phenyl] 4-but-2-ynoxybenzenesulfonate Openeye Name: [2-(hydroxycarbamoyl)-4,6-diisopropyl-phenyl] 4-but-2-ynoxybenzenesulfonate CAS Name: 4-but-2-ynoxybenzenesulfonic acid [2-[(hydroxyamino)-oxomethyl]-4,6-di(propan-2-yl)phenyl] ester IUPAC Name: [2-(hydroxycarbamoyl)-4,6-di(propan-2-yl)phenyl] 4-but-2-ynoxybenzenesulfonate Traditional Name: 4-but-2-ynoxybenzenesulfonic acid [2-(hydroxycarbamoyl)-4,6-diisopropyl-phenyl] ester Formula: C23H27NO6S MolecularWeight: 445.52858

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2C(=O)NO)C(C)C)C(C)C

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2C(=O)NO)C(C)C)C(C)C

InChI

InChI=1S/C23H27NO6S/c1-6-7-12-29-18-8-10-19(11-9-18)31(27,28)30-22-20(16(4)5)13-17(15(2)3)14-21(22)23(25)24-26/h8-11,13-16,26H,12H2,1-5H3,(H,24,25)