8305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 5 5 8 8 9 9 10 11 11 12 12 13 13 14 15 15 17 17 18 18 10 14 16 19 6 7 8 9 10 11 12 13 15 14 20 17 21 18 22 16 16 23 19 24 19 25 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 2 5.4641 3.732 3.732 3.732 4.732 2.732 3.732 3.732 2.866 4.5981 4.5981 2.866 4.5981 2.866 3.732 4.5981 2.866 3.732 5.135 5.135 2.3291 2.3291 5.135 2.3291 -1 -3 -4 4 0 0 0 -1 1 -1.5 -1.5 1.5 1.5 -2.5 -2.5 -3 2.5 2.5 3 -1.19 1.19 1.19 -2.81 2.81 2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 15 17 18 10 11 12 13 15 14 17 18 16 16 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718070300047000000000000000000000000000000000030600000000000000001400000180600000000080280502030018000000A800020420070420000200D10088A58000288082022A113108020002080002888070000000000021000108000840004200021000108000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-trichloro-5-(4-chlorophenyl)sulfonyl-benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-tris(chloranyl)-5-(4-chlorophenyl)sulfonyl-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-trichloro-5-(4-chlorophenyl)sulfonyl-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MLGCXEBRWGEOQX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 355.881311 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H6Cl4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 356.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.884261 19 0 0 0 0 0 0 0 1 -1