disodium (2R)-2-[(2,4-dinitrophenyl)amino]-3-sulfonato-propanoate hydrate

Systemtic Name: disodium (2R)-2-[(2,4-dinitrophenyl)amino]-3-sulfonato-propanoate hydrate Openeye Name: disodium (2R)-2-(2,4-dinitroanilino)-3-sulfonato-propanoate hydrate CAS Name: disodium (2R)-2-(2,4-dinitroanilino)-3-sulfonatopropanoate hydrate IUPAC Name: disodium (2R)-2-(2,4-dinitroanilino)-3-sulfonatopropanoate hydrate Traditional Name: disodium (2R)-2-(2,4-dinitroanilino)-3-sulfonato-propionate hydrate Formula: C9H9N3Na2O10S MolecularWeight: 397.2264

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(CS(=O)(=O)[O-])C(=O)[O-].O.[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CS(=O)(=O)[O-])C(=O)[O-].O.[Na+].[Na+]

InChI

InChI=1S/C9H9N3O9S.2Na.H2O/c13-9(14)7(4-22(19,20)21)10-6-2-1-5(11(15)16)3-8(6)12(17)18;;;/h1-3,7,10H,4H2,(H,13,14)(H,19,20,21);;;1H2/q;2*+1;/p-2/t7-;;;/m0.../s1