25457 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 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 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 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 20 20 21 21 22 2 3 4 17 52 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 17 19 18 43 44 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 2 1 1 1 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 13.2583 13.2583 14.2583 12.2583 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 2 12.3923 14.1244 13.2583 14.1244 8.4607 7.6636 6.7976 7.5947 8.5297 9.3267 6.7287 5.9316 10.1928 9.3957 5.0656 5.8626 10.2617 11.0588 4.9966 4.1996 11.9248 11.1278 3.3335 4.1306 3.2646 2.4675 1.69 1.4631 2.31 11.8554 14.6613 13.2583 14.6613 13.7953 0.845 1.845 0.845 0.845 -0.155 -0.655 -0.655 -0.155 -0.155 -0.655 -0.655 -0.155 -0.155 -0.655 -0.655 -0.155 -0.155 -0.655 -1.655 -0.655 -2.155 -1.655 0.3199 0.3199 -1.13 -1.13 -1.13 -1.13 0.3199 0.3199 0.3199 0.3199 -1.13 -1.13 -1.13 -1.13 0.3199 0.3199 0.3199 0.3199 -1.13 -1.13 0.3199 0.3199 -0.1181 -0.965 -1.1919 -1.965 -0.345 -2.775 -1.965 2.155 8 8 8 8 8 8 15 15 17 19 20 21 17 19 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 359 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0783000400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-dodecylbenzenesulfonic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-dodecylbenzenesulfonic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-dodecylbenzenesulfonic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-dodecylbenzenesulfonic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-laurylbesylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 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) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WBIQQQGBSDOWNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 6.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 326.191566 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H30O3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 326.494 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 62.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 326.191566 22 0 0 0 0 0 0 0 1 1