21752971 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 16 8 8 8 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 2 -1 1 1 1 1 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 2 3 4 18 6 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 19 46 47 18 20 21 48 49 50 22 51 23 52 23 53 54 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 14.1244 14.1244 15.1244 13.1244 8.0622 7.1962 8.9282 6.3301 9.7942 5.4641 10.6603 4.5981 11.5263 3.732 12.3923 2.866 13.2583 14.1244 2 13.2583 14.9904 14.1244 14.9904 7.6636 8.4607 7.5947 6.7976 9.3267 8.5297 5.9316 6.7287 9.3957 10.1928 5.8626 5.0656 11.0588 10.2617 4.1996 4.9966 11.1278 11.9248 4.1306 3.3335 12.7908 11.9938 2.4675 3.2646 2.31 1.4631 1.69 12.7214 15.5273 14.1244 15.5273 1 2 1 1 -0.5 0 0 -0.5 -0.5 0 0 -0.5 -0.5 0 0 -0.5 -0.5 0 0 -1.5 -0.5 -2 -1.5 -0.9749 -0.9749 0.4749 0.4749 0.4749 0.4749 -0.9749 -0.9749 -0.9749 -0.9749 0.4749 0.4749 0.4749 0.4749 -0.9749 -0.9749 -0.9749 -0.9749 0.4749 0.4749 0.4749 0.4749 -0.9749 -0.9749 0.5369 0.31 -0.5369 -1.81 -0.19 -2.62 -1.81 8 8 8 8 8 8 17 17 18 20 21 22 18 20 21 22 23 23 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 359 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tridecylbenzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tridecylbenzenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tridecylbenzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tridecylbenzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tridecylbenzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tridecylbesylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PVXSFEGIHWMAOD-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.19939102 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H31O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.19939102 23 0 0 0 0 0 0 0 1 -1