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1JF

Summary
Name:4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid
Formula:C13 H7 Cl4 N O4 S
Formal charge:0
Formula weight:415.076 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits1.7.64-chloranyl-2-[[2,4,5-tris(chloranyl)phenyl]sulfonylamino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(c(Cl)cc1Cl)S(=O)(=O)Nc2cc(Cl)ccc2C(=O)O
InChIInChI1.03InChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20)
InChIKeyInChI1.03DBDDOCJSWVIZAN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl
SMILESCACTVS3.370OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O

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PDB entries from 2024-08-07

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