3-[[3-[1-(3-chlorophenyl)-2-methylsulfonyl-ethyl]imidazol-4-yl]methoxycarbonylsulfanyl]propanoic acid

Systemtic Name: 3-[[3-[1-(3-chlorophenyl)-2-methylsulfonyl-ethyl]imidazol-4-yl]methoxycarbonylsulfanyl]propanoic acid Openeye Name: 3-[[3-[1-(3-chlorophenyl)-2-methylsulfonyl-ethyl]imidazol-4-yl]methoxycarbonylsulfanyl]propanoic acid CAS Name: 3-[[[3-[1-(3-chlorophenyl)-2-methylsulfonylethyl]-4-imidazolyl]methoxy-oxomethyl]thio]propanoic acid IUPAC Name: 3-[[3-[1-(3-chlorophenyl)-2-methylsulfonylethyl]imidazol-4-yl]methoxycarbonylsulfanyl]propanoic acid Traditional Name: 3-[[3-[1-(3-chlorophenyl)-2-mesyl-ethyl]imidazol-4-yl]methoxycarbonylthio]propionic acid Formula: C17H19ClN2O6S2 MolecularWeight: 446.92556

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CC(C1=CC(=CC=C1)Cl)N2C=NC=C2COC(=O)SCCC(=O)O

Isomeric SMILES

CS(=O)(=O)CC(C1=CC(=CC=C1)Cl)N2C=NC=C2COC(=O)SCCC(=O)O

InChI

InChI=1S/C17H19ClN2O6S2/c1-28(24,25)10-15(12-3-2-4-13(18)7-12)20-11-19-8-14(20)9-26-17(23)27-6-5-16(21)22/h2-4,7-8,11,15H,5-6,9-10H2,1H3,(H,21,22)