disodium 4-[[4-[bis(fluoranyl)-phosphonato-methyl]-3-bromanyl-phenyl]methylsulfanylmethyl]benzenecarbonitrile

Systemtic Name: disodium 4-[[4-[bis(fluoranyl)-phosphonato-methyl]-3-bromanyl-phenyl]methylsulfanylmethyl]benzenecarbonitrile Openeye Name: disodium 4-[[3-bromo-4-[difluoro(phosphonato)methyl]phenyl]methylsulfanylmethyl]benzonitrile CAS Name: disodium 4-[[[3-bromo-4-[difluoro(phosphonato)methyl]phenyl]methylthio]methyl]benzonitrile IUPAC Name: disodium 4-[[3-bromo-4-[difluoro(phosphonato)methyl]phenyl]methylsulfanylmethyl]benzonitrile Traditional Name: disodium 4-[[[3-bromo-4-[difluoro(phosphonato)methyl]benzyl]thio]methyl]benzonitrile Formula: C16H11BrF2NNa2O3PS MolecularWeight: 492.182547

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSCC2=CC(=C(C=C2)C(F)(F)P(=O)([O-])[O-])Br)C#N.[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1CSCC2=CC(=C(C=C2)C(F)(F)P(=O)([O-])[O-])Br)C#N.[Na+].[Na+]

InChI

InChI=1S/C16H13BrF2NO3PS.2Na/c17-15-7-13(5-6-14(15)16(18,19)24(21,22)23)10-25-9-12-3-1-11(8-20)2-4-12;;/h1-7H,9-10H2,(H2,21,22,23);;/q;2*+1/p-2