5-tert-butyl-2-(4-methyl-2-nitro-phenyl)-1,2-oxazol-3-one; 1-(sulfinoamino)octadecane

Systemtic Name: 5-tert-butyl-2-(4-methyl-2-nitro-phenyl)-1,2-oxazol-3-one; 1-(sulfinoamino)octadecane Openeye Name: 5-tert-butyl-2-(4-methyl-2-nitro-phenyl)isoxazol-3-one; 1-(sulfinoamino)octadecane CAS Name: 5-tert-butyl-2-(4-methyl-2-nitrophenyl)-3-isoxazolone; 1-(sulfinoamino)octadecane IUPAC Name: 5-tert-butyl-2-(4-methyl-2-nitrophenyl)-1,2-oxazol-3-one; 1-(sulfinoamino)octadecane Traditional Name: 5-tert-butyl-2-(4-methyl-2-nitro-phenyl)-4-isoxazolin-3-one; 1-(sulfinoamino)octadecane Formula: C32H55N3O6S MolecularWeight: 609.8606

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNS(=O)O.CC1=CC(=C(C=C1)N2C(=O)C=C(O2)C(C)(C)C)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNS(=O)O.CC1=CC(=C(C=C1)N2C(=O)C=C(O2)C(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C18H39NO2S.C14H16N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(20)21;1-9-5-6-10(11(7-9)16(18)19)15-13(17)8-12(20-15)14(2,3)4/h19H,2-18H2,1H3,(H,20,21);5-8H,1-4H3