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D3F

Summary
Name:2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE
Synonyms:2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL) BENZENE
Formula:C14 H7 Cl2 F3 N2 O6 S
Formal charge:0
Formula weight:459.181 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042,4-dichloro-5-methylphenyl 2,6-dinitro-4-(trifluoromethyl)phenyl sulfone
OpenEye OEToolkits1.5.01,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonyl-4-methyl-benzene

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.042-[(2,4-dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene
SMILES_CANONICALCACTVS3.341Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
SMILESCACTVS3.341Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.5.0Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChIInChI1.03InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
InChIKeyInChI1.03INAZPZCJNPPHGV-UHFFFAOYSA-N

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PDB entries from 2024-09-18

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