calcium 4-[4-chloranyl-5-(3-fluoranyl-4-methoxy-phenyl)imidazol-1-yl]-N-phosphonato-benzenesulfonamide

Systemtic Name: calcium 4-[4-chloranyl-5-(3-fluoranyl-4-methoxy-phenyl)imidazol-1-yl]-N-phosphonato-benzenesulfonamide Openeye Name: calcium 4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]-N-phosphonato-benzenesulfonamide CAS Name: calcium 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1-imidazolyl]-N-phosphonatobenzenesulfonamide IUPAC Name: calcium 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]-N-phosphonatobenzenesulfonamide Traditional Name: calcium 4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]-N-phosphonato-benzenesulfonamide Formula: C16H12CaClFN3O6PS MolecularWeight: 499.851144

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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)NP(=O)([O-])[O-])Cl)F.[Ca+2]

Isomeric SMILES

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

InChI

InChI=1S/C16H14ClFN3O6PS.Ca/c1-27-14-7-2-10(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;/h2-9H,1H3,(H3,20,22,23,24);/q;+2/p-2