21321025 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 8 8 8 6 6 6 6 6 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 1 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 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 24 24 24 2 3 4 16 58 6 11 12 25 7 26 27 8 28 29 9 30 31 10 32 33 13 34 35 17 36 37 16 19 14 38 39 15 40 41 18 42 43 21 44 45 46 20 47 48 22 49 24 50 51 23 52 23 53 54 55 56 57 1 2 2 1 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 6 11 12 25 3 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 13.2583 13.2583 14.2583 12.2583 11.5263 10.6603 9.7942 8.9282 8.0622 7.1962 11.5263 12.3923 6.3301 5.4641 4.5981 13.2583 10.6603 3.732 12.3923 2.866 14.1244 13.2583 14.1244 2 10.9893 10.2617 11.0588 10.1928 9.3957 8.5297 9.3267 8.4607 7.6636 6.7976 7.5947 12.1369 11.7383 6.7287 5.9316 5.0656 5.8626 4.9966 4.1996 10.9703 10.1233 10.3503 3.3335 4.1306 11.8554 3.2646 2.4675 14.6613 13.2583 14.6613 1.69 1.4631 2.31 13.7953 0.845 1.845 0.845 0.845 -0.155 -0.655 -0.155 -0.655 -0.155 -0.655 0.845 -0.655 -0.155 -0.655 -0.155 -0.155 1.345 -0.655 -1.655 -0.155 -0.655 -2.155 -1.655 -0.655 0.155 -1.13 -1.13 0.3199 0.3199 -1.13 -1.13 0.3199 0.3199 -1.13 -1.13 0.7373 1.4276 0.3199 0.3199 -1.13 -1.13 0.3199 0.3199 1.8819 1.655 0.8081 -1.13 -1.13 -1.965 0.3199 0.3199 -0.345 -2.775 -1.965 -0.1181 -0.965 -1.1919 2.155 3 8 8 8 8 8 8 5 12 12 16 19 21 22 11 16 19 21 22 23 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 400 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000400000000000000000000000000000000000300000000000000000010000001804000800000D008058003201800000828002204200704200402000000888180000880820228011108020002080000888070080C00E80000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-ethyldodecyl)benzenesulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tetradecan-3-ylbenzenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tetradecan-3-ylbenzenesulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tetradecan-3-ylbenzenesulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tetradecan-3-ylbenzenesulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-ethyldodecyl)besylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H34O3S/c1-3-5-6-7-8-9-10-11-12-15-18(4-2)19-16-13-14-17-20(19)24(21,22)23/h13-14,16-18H,3-12,15H2,1-2H3,(H,21,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GJGAEKOUIAUPOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.22286612 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H34O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(CC)C1=CC=CC=C1S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(CC)C1=CC=CC=C1S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.22286612 24 1 0 1 0 0 0 0 1 -1