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5BQ

Summary
Name:2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione
Synonyms:Sulcotrione
Formula:C14 H13 Cl O5 S
Formal charge:0
Formula weight:328.768 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione
OpenEye OEToolkits1.9.22-(2-chloranyl-4-methylsulfonyl-phenyl)carbonylcyclohexane-1,3-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1C(C(CCC1)=O)C(=O)c2ccc(cc2Cl)S(=O)(C)=O
InChIInChI1.03InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
InChIKeyInChI1.03PQTBTIFWAXVEPB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)C2C(=O)CCCC2=O
SMILESCACTVS3.385C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)C2C(=O)CCCC2=O
SMILES_CANONICALOpenEye OEToolkits1.9.2CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)C2C(=O)CCCC2=O
SMILESOpenEye OEToolkits1.9.2CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)C2C(=O)CCCC2=O

222415

数据于2024-07-10公开中

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