40457237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 11 11 13 14 14 15 15 16 16 9 12 12 12 13 17 10 9 10 18 19 12 20 11 13 14 15 16 21 17 22 17 23 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 9 1 8 12 20 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 3.732 6.3301 4.9641 5.9641 2 3.732 2.866 4.5981 4.5981 3.732 3.732 5.4641 2.866 4.5981 2.866 4.5981 3.732 4.8101 5.2087 4.5981 5.135 2.3291 5.135 2.567 3.067 3.433 1.701 -0.433 -3.433 1.067 1.067 2.067 0.567 -0.433 2.567 -0.933 -0.933 -1.933 -1.933 -2.433 0.4844 1.1746 2.687 -0.623 -2.243 -2.243 6 8 8 8 8 8 8 9 11 11 13 14 15 16 1 13 14 15 16 17 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 277 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180702000070000000000000000000000000000000000300000000000000000010000001A02000000000C078098E03000800000008802A05200000200002405000888410002C8082032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3,4,4,4-tetrachloro-1-(2,4-dichlorophenyl)butan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3,4,4,4-tetrachloro-1-(2,4-dichlorophenyl)-1-butanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>)-3,4,4,4-tetrachloro-1-(2,4-dichlorophenyl)butan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3,4,4,4-tetrachloro-1-(2,4-dichlorophenyl)butan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3,4,4,4-tetrakis(chloranyl)-1-(2,4-dichlorophenyl)butan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S)-3,4,4,4-tetrachloro-1-(2,4-dichlorophenyl)butan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H6Cl6O/c11-5-1-2-6(7(12)3-5)8(17)4-9(13)10(14,15)16/h1-3,9H,4H2/t9-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FVNOWKARXLHQFS-VIFPVBQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.852031 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H6Cl6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)CC(C(Cl)(Cl)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)C[C@@H](C(Cl)(Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.854981 17 1 1 0 0 0 0 0 1 -1