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

Systemtic Name: 5-methyl-2-(4-methyl-2-nitro-phenyl)-1,2-oxazol-3-one; 1-(sulfinoamino)hexadecane Openeye Name: 5-methyl-2-(4-methyl-2-nitro-phenyl)isoxazol-3-one; 1-(sulfinoamino)hexadecane CAS Name: 5-methyl-2-(4-methyl-2-nitrophenyl)-3-isoxazolone; 1-(sulfinoamino)hexadecane IUPAC Name: 5-methyl-2-(4-methyl-2-nitrophenyl)-1,2-oxazol-3-one; 1-(sulfinoamino)hexadecane Traditional Name: 5-methyl-2-(4-methyl-2-nitro-phenyl)-4-isoxazolin-3-one; 1-(sulfinoamino)hexadecane Formula: C27H45N3O6S MolecularWeight: 539.7277

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H35NO2S.C11H10N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(18)19;1-7-3-4-9(10(5-7)13(15)16)12-11(14)6-8(2)17-12/h17H,2-16H2,1H3,(H,18,19);3-6H,1-2H3