2-methylpropan-1-amine; [oxidanyl-(5-oxidanylidene-4-phenyl-1,3,4-oxadiazol-2-yl)methyl] 4-methylbenzenesulfonate

Systemtic Name: 2-methylpropan-1-amine; [oxidanyl-(5-oxidanylidene-4-phenyl-1,3,4-oxadiazol-2-yl)methyl] 4-methylbenzenesulfonate Openeye Name: [hydroxy-(5-oxo-4-phenyl-1,3,4-oxadiazol-2-yl)methyl] 4-methylbenzenesulfonate; 2-methylpropan-1-amine CAS Name: 4-methylbenzenesulfonic acid [hydroxy-(5-oxo-4-phenyl-1,3,4-oxadiazol-2-yl)methyl] ester; 2-methyl-1-propanamine IUPAC Name: [hydroxy-(5-oxo-4-phenyl-1,3,4-oxadiazol-2-yl)methyl] 4-methylbenzenesulfonate; 2-methylpropan-1-amine Traditional Name: isobutylamine; 4-methylbenzenesulfonic acid [hydroxy-(5-keto-4-phenyl-1,3,4-oxadiazol-2-yl)methyl] ester Formula: C20H25N3O6S MolecularWeight: 435.494

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(C2=NN(C(=O)O2)C3=CC=CC=C3)O.CC(C)CN

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(C2=NN(C(=O)O2)C3=CC=CC=C3)O.CC(C)CN

InChI

InChI=1S/C16H14N2O6S.C4H11N/c1-11-7-9-13(10-8-11)25(21,22)24-15(19)14-17-18(16(20)23-14)12-5-3-2-4-6-12;1-4(2)3-5/h2-10,15,19H,1H3;4H,3,5H2,1-2H3