23509287 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 16 8 8 8 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 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 16 17 17 17 18 18 19 19 20 20 21 2 3 4 16 6 7 22 23 9 24 25 8 26 27 10 30 31 11 28 29 12 32 33 13 34 35 14 36 37 15 38 39 17 40 41 16 18 19 42 43 44 20 45 21 46 21 47 48 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 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 12.3923 12.3923 13.3923 11.3923 7.1962 8.0622 6.3301 5.4641 8.9282 4.5981 9.7942 3.732 10.6603 2.866 11.5263 12.3923 2 11.5263 13.2583 12.3923 13.2583 7.5947 6.7976 7.6636 8.4607 5.9316 6.7287 9.3267 8.5297 5.8626 5.0656 4.1996 4.9966 9.3957 10.1928 4.1306 3.3335 11.0588 10.2617 2.4675 3.2646 2.31 1.4631 1.69 10.9893 13.7953 12.3923 13.7953 1 2 1 1 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 0.4749 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 15 15 16 18 19 20 16 18 19 20 21 21 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 332 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 10 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-undecylbenzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-undecylbenzenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-undecylbenzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-undecylbenzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-undecylbenzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-undecylbesylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-17(16)21(18,19)20/h11-12,14-15H,2-10,13H2,1H3,(H,18,19,20)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XNESFGKFSZHIKF-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.16809089 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H27O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC1=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 2021.05.07 311.16809089 21 0 0 0 0 0 0 0 1 -1