3-[[4-[bis(fluoranyl)-phosphono-methyl]-3-bromanyl-phenyl]methylsulfanyl]benzoic acid

Systemtic Name: 3-[[4-[bis(fluoranyl)-phosphono-methyl]-3-bromanyl-phenyl]methylsulfanyl]benzoic acid Openeye Name: 3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanyl]benzoic acid CAS Name: 3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylthio]benzoic acid IUPAC Name: 3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanyl]benzoic acid Traditional Name: 3-[[3-bromo-4-[difluoro(phosphono)methyl]benzyl]thio]benzoic acid Formula: C15H12BrF2O5PS MolecularWeight: 453.192347

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)SCC2=CC(=C(C=C2)C(F)(F)P(=O)(O)O)Br)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)SCC2=CC(=C(C=C2)C(F)(F)P(=O)(O)O)Br)C(=O)O

InChI

InChI=1S/C15H12BrF2O5PS/c16-13-6-9(4-5-12(13)15(17,18)24(21,22)23)8-25-11-3-1-2-10(7-11)14(19)20/h1-7H,8H2,(H,19,20)(H2,21,22,23)