14849467 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 16 8 8 8 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 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 17 18 18 18 19 19 20 20 21 21 22 2 3 4 17 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 18 43 44 17 19 20 45 46 47 21 48 22 49 22 50 51 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 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 13.2583 13.2583 14.2583 12.2583 7.1962 8.0622 6.3301 8.9282 5.4641 9.7942 4.5981 10.6603 3.732 11.5263 2.866 12.3923 13.2583 2 12.3923 14.1244 13.2583 14.1244 6.7976 7.5947 8.4607 7.6636 6.7287 5.9316 8.5297 9.3267 5.0656 5.8626 10.1928 9.3957 4.9966 4.1996 10.2617 11.0588 3.3335 4.1306 11.9248 11.1278 3.2646 2.4675 1.69 1.4631 2.31 11.8554 14.6613 13.2583 14.6613 1 2 1 1 -0.5 0 0 -0.5 -0.5 0 0 -0.5 -0.5 0 0 -0.5 0 -0.5 -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 0.0369 -0.81 -1.0369 -1.81 -0.19 -2.62 -1.81 8 8 8 8 8 8 16 16 17 19 20 21 17 19 20 21 22 22 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 346 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 11 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-dodecylbenzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-dodecylbenzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-laurylbesylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WBIQQQGBSDOWNP-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.18374096 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H29O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=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 2021.05.07 325.18374096 22 0 0 0 0 0 0 0 1 -1