ethane; [(4-methyl-2-nitro-phenoxy)-(2-methylpropylamino)phosphoryl]sulfanylphosphonamidic acid

Systemtic Name: ethane; [(4-methyl-2-nitro-phenoxy)-(2-methylpropylamino)phosphoryl]sulfanylphosphonamidic acid Openeye Name: ethane; [(isobutylamino)-(4-methyl-2-nitro-phenoxy)phosphoryl]sulfanylphosphonamidic acid CAS Name: ethane; [[(4-methyl-2-nitrophenoxy)-(2-methylpropylamino)phosphoryl]thio]phosphonamidic acid IUPAC Name: ethane; [(4-methyl-2-nitrophenoxy)-(2-methylpropylamino)phosphoryl]sulfanylphosphonamidic acid Traditional Name: ethane; [[(isobutylamino)-(4-methyl-2-nitro-phenoxy)phosphoryl]thio]phosphonamidic acid Formula: C13H25N3O6P2S MolecularWeight: 413.366622

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Descriptors Computed from Structure

Canonical SMILES:

CC.CC1=CC(=C(C=C1)OP(=O)(NCC(C)C)SP(=O)(N)O)[N+](=O)[O-]

Isomeric SMILES

CC.CC1=CC(=C(C=C1)OP(=O)(NCC(C)C)SP(=O)(N)O)[N+](=O)[O-]

InChI

InChI=1S/C11H19N3O6P2S.C2H6/c1-8(2)7-13-22(19,23-21(12,17)18)20-11-5-4-9(3)6-10(11)14(15)16;1-2/h4-6,8H,7H2,1-3H3,(H,13,19)(H3,12,17,18);1-2H3