tristrontium 3-[(3-nitro-5-sulfonato-phenyl)carbonylamino]-5-sulfonato-benzoate docosahydrate

Systemtic Name: tristrontium 3-[(3-nitro-5-sulfonato-phenyl)carbonylamino]-5-sulfonato-benzoate docosahydrate Openeye Name: tristrontium 3-[(3-nitro-5-sulfonato-benzoyl)amino]-5-sulfonato-benzoate docosahydrate CAS Name: tristrontium 3-[[(3-nitro-5-sulfonatophenyl)-oxomethyl]amino]-5-sulfonatobenzoate docosahydrate IUPAC Name: tristrontium 3-[(3-nitro-5-sulfonatobenzoyl)amino]-5-sulfonatobenzoate docosahydrate Traditional Name: tristrontium 3-[(3-nitro-5-sulfonato-benzoyl)amino]-5-sulfonato-benzoate docosahydrate Formula: C28H58N4O44S4Sr3 MolecularWeight: 1545.88052

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1NC(=O)C2=CC(=CC(=C2)S(=O)(=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])C(=O)[O-].C1=C(C=C(C=C1NC(=O)C2=CC(=CC(=C2)S(=O)(=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Sr+2].[Sr+2].[Sr+2]

Isomeric SMILES

C1=C(C=C(C=C1NC(=O)C2=CC(=CC(=C2)S(=O)(=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])C(=O)[O-].C1=C(C=C(C=C1NC(=O)C2=CC(=CC(=C2)S(=O)(=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Sr+2].[Sr+2].[Sr+2]

InChI

InChI=1S/2C14H10N2O11S2.22H2O.3Sr/c2*17-13(7-2-10(16(20)21)6-12(3-7)29(25,26)27)15-9-1-8(14(18)19)4-11(5-9)28(22,23)24;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1-6H,(H,15,17)(H,18,19)(H,22,23,24)(H,25,26,27);22*1H2;;;/q;;;;;;;;;;;;;;;;;;;;;;;;3*+2/p-6