3561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 17 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 5 5 6 6 7 8 8 9 10 10 12 12 12 13 14 7 9 11 6 12 7 8 10 9 15 11 11 16 13 17 18 14 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 3 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.5981 2 5.4641 3.732 3.732 3.732 2.866 4.5981 4.5981 2.866 3.732 4.5981 4.5981 4.5981 5.135 2.3291 4.8101 5.2087 3.75 -0.75 -2.75 -3.75 0.25 -0.75 -1.25 -1.25 -2.25 -2.25 -2.75 0.75 1.75 2.75 -0.94 -2.56 0.1674 0.8577 8 8 8 8 8 8 6 6 7 8 9 10 7 8 10 9 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 247 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0000037180702000060200000000000000000000000000000000300000000000000000010000001A02200000000806A29022300680000400C01020420000020800202540008A40060B880C262385321A823820A4C01108A8078040000000201001008008040040200201001008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-tris(chloranyl)-5-(3-iodanylprop-2-ynoxy)benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CTETYYAZBPJBHE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.83725 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H4Cl3IO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.83725 14 0 0 0 0 0 0 0 1 -1