tricalcium [4-[4-chloranyl-5-(3-fluoranyl-4-methoxy-phenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonato-azanide

Systemtic Name: tricalcium [4-[4-chloranyl-5-(3-fluoranyl-4-methoxy-phenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonato-azanide Openeye Name: tricalcium [4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonato-azanide CAS Name: tricalcium [4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1-imidazolyl]phenyl]sulfonyl-phosphonatoazanide IUPAC Name: tricalcium [4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonatoazanide Traditional Name: tricalcium [4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]phenyl]sulfonyl-phosphonato-azanide Formula: C32H22Ca3Cl2F2N6O12P2S2 MolecularWeight: 1037.764408

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)[N-]P(=O)([O-])[O-])Cl)F.COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)[N-]P(=O)([O-])[O-])Cl)F.[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)[N-]P(=O)([O-])[O-])Cl)F.COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)[N-]P(=O)([O-])[O-])Cl)F.[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C16H13ClFN3O6PS.3Ca/c2*1-27-14-7-2-10(8-13(14)18)15-16(17)19-9-21(15)11-3-5-12(6-4-11)29(25,26)20-28(22,23)24;;;/h2*2-9H,1H3,(H2-,20,22,23,24);;;/q2*-1;3*+2/p-4