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85P

Summary
Name:2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
Formula:C16 H9 Cl F N O5 S
Formal charge:0
Formula weight:381.763 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
OpenEye OEToolkits2.0.62-(4-chlorophenyl)-6-fluorosulfonyloxy-quinoline-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc3c(c1)c(C(O)=O)cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O
InChIInChI1.03InChI=1S/C16H9ClFNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(24-25(18,22)23)5-6-14(12)19-15/h1-8H,(H,20,21)
InChIKeyInChI1.03JIDKWLMRAUBGRX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cc(nc2ccc(O[S](F)(=O)=O)cc12)c3ccc(Cl)cc3
SMILESCACTVS3.385OC(=O)c1cc(nc2ccc(O[S](F)(=O)=O)cc12)c3ccc(Cl)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1c2cc(c3cc(ccc3n2)OS(=O)(=O)F)C(=O)O)Cl
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2cc(c3cc(ccc3n2)OS(=O)(=O)F)C(=O)O)Cl

223532

PDB entries from 2024-08-07

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