54568432 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 33 34 35 36 37 16 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 2 3 4 10 16 6 7 18 19 8 20 21 9 22 23 10 11 13 24 25 12 14 26 15 27 28 29 30 15 31 32 17 33 34 35 36 37 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 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 26 27 28 29 30 31 32 33 34 35 36 37 7.1962 7.1962 8.1962 6.1962 4.5981 5.4641 3.732 6.3301 2.866 7.1962 6.3301 8.0622 2 7.1962 8.0622 8.0622 8.0622 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 2.4675 3.2646 5.7932 8.5991 2.31 1.4631 1.69 7.1962 8.5991 8.2742 8.6728 8.6822 8.0622 7.4422 0.25 1.25 0.25 0.25 -1.25 -0.75 -0.75 -1.25 -1.25 -0.75 -2.25 -1.25 -0.75 -2.75 -2.25 1.75 2.75 -1.725 -1.725 -0.2751 -0.2751 -0.2751 -0.2751 -1.725 -1.725 -2.56 -0.94 -0.2131 -0.44 -1.2869 -3.37 -2.56 1.1674 1.8577 2.75 3.37 2.75 8 8 8 8 8 8 8 8 10 11 12 14 10 11 12 14 15 15 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 292 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000400000000000000000000000000000000000300000000000000000010000001A04000000000C00A0D8023201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-pentylbenzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-pentylbenzenesulfonic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-pentylbenzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-pentylbenzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-pentylbenzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amylbenzenesulfonic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H20O3S/c1-3-5-6-9-12-10-7-8-11-13(12)17(14,15)16-4-2/h7-8,10-11H,3-6,9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WKXYVANZZFDBIJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.11331567 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H20O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1=CC=CC=C1S(=O)(=O)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1=CC=CC=C1S(=O)(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 51.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.11331567 17 0 0 0 0 0 0 0 1 -1