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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC.CCC(C)NP(=O)(OC1=C(C=C(C=C1)C)[N+](=O)[O-])SP(=O)(N)O

Isomeric SMILES

CC.CCC(C)NP(=O)(OC1=C(C=C(C=C1)C)[N+](=O)[O-])SP(=O)(N)O

InChI

InChI=1S/C11H19N3O6P2S.C2H6/c1-4-9(3)13-22(19,23-21(12,17)18)20-11-6-5-8(2)7-10(11)14(15)16;1-2/h5-7,9H,4H2,1-3H3,(H,13,19)(H3,12,17,18);1-2H3