S-[[3-(2,2-diphosphonatoethyl)-5-(ethanoylsulfanylmethyl)phenyl]methyl] ethanethioate

Systemtic Name: S-[[3-(2,2-diphosphonatoethyl)-5-(ethanoylsulfanylmethyl)phenyl]methyl] ethanethioate Openeye Name: S-[[3-(acetylsulfanylmethyl)-5-(2,2-diphosphonatoethyl)phenyl]methyl] ethanethioate CAS Name: ethanethioic acid S-[[3-[(acetylthio)methyl]-5-(2,2-diphosphonatoethyl)phenyl]methyl] ester IUPAC Name: S-[[3-(acetylsulfanylmethyl)-5-(2,2-diphosphonatoethyl)phenyl]methyl] ethanethioate Traditional Name: ethanethioic acid S-[3-[(acetylthio)methyl]-5-(2,2-diphosphonatoethyl)benzyl] ester Formula: C14H16O8P2S2-4 MolecularWeight: 438.349562

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC1=CC(=CC(=C1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-])CSC(=O)C

Isomeric SMILES

CC(=O)SCC1=CC(=CC(=C1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-])CSC(=O)C

InChI

InChI=1S/C14H20O8P2S2/c1-9(15)25-7-12-3-11(4-13(5-12)8-26-10(2)16)6-14(23(17,18)19)24(20,21)22/h3-5,14H,6-8H2,1-2H3,(H2,17,18,19)(H2,20,21,22)/p-4