57399207 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 26 27 28 29 30 31 32 17 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 15 7 12 11 32 11 7 8 21 22 11 23 9 10 13 24 14 25 15 16 17 26 17 27 18 19 28 29 20 30 20 31 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 7 3 6 11 23 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 26 27 28 29 30 31 32 3.732 2 3.732 6.3301 5.4641 4.5981 4.5981 5.4641 6.3301 5.4641 5.4641 3.732 7.1962 6.3301 2.866 4.5981 7.1962 2.866 4.5981 3.732 4.386 3.9875 4.5981 6.3301 4.9272 7.7331 6.3301 5.135 7.7331 2.3291 5.135 6.8671 -3.75 -0.75 0.25 0.75 -0.75 1.75 0.75 2.25 1.75 3.25 0.25 -0.75 2.25 3.75 -1.25 -1.25 3.25 -2.25 -2.25 -2.75 2.3326 1.6423 0.13 1.13 3.56 1.94 4.37 -0.94 3.56 -2.56 -2.56 0.44 5 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 9 10 12 12 13 14 15 16 18 19 3 9 10 13 14 15 16 17 17 18 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703100040000000000000000000000000000000000306000000000000000014000001B02000800000C16A0982A300E80000600880220D20802020800202500088801460A880D263285331E827820A4C0110BA80788C8A08E00200000000000000040000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-chloro-2-fluoro-phenoxy)-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-chloro-2-fluorophenoxy)-3-phenylpropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-(4-chloro-2-fluorophenoxy)-3-phenylpropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-chloro-2-fluorophenoxy)-3-phenylpropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-chloranyl-2-fluoranyl-phenoxy)-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-chloro-2-fluoro-phenoxy)-3-phenyl-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H12ClFO3/c16-11-6-7-13(12(17)9-11)20-14(15(18)19)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,18,19)/t14-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZEHZQOVONKPTFH-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.0459001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H12ClFO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.70 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CC(C(=O)O)OC2=C(C=C(C=C2)Cl)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C[C@@H](C(=O)O)OC2=C(C=C(C=C2)Cl)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.0459001 20 1 1 0 0 0 0 0 1 -1