172719 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 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 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 15 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 2 3 4 18 55 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 17 42 43 16 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 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 55 14.1244 14.1244 15.1244 13.1244 8.0622 8.9282 7.1962 9.7942 6.3301 10.6603 5.4641 11.5263 4.5981 12.3923 3.732 2.866 13.2583 14.1244 2 13.2583 14.9904 14.1244 14.9904 7.6636 8.4607 9.3267 8.5297 7.5947 6.7976 9.3957 10.1928 5.9316 6.7287 11.0588 10.2617 5.8626 5.0656 11.1278 11.9248 4.1996 4.9966 12.7908 11.9938 4.1306 3.3335 2.4675 3.2646 2.31 1.4631 1.69 12.7214 15.5273 14.1244 15.5273 14.6613 0.845 1.845 0.845 0.845 -0.655 -0.155 -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 -1.655 -0.655 -2.155 -1.655 -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 -1.13 -1.13 0.3199 0.3199 0.3199 0.3199 -1.13 -1.13 0.3819 0.155 -0.6919 -1.965 -0.345 -2.775 -1.965 2.155 8 8 8 8 8 8 17 17 18 20 21 22 18 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 373 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200704200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecylbenzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecylbenzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecylbenzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecylbenzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecylbenzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecylbesylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PVXSFEGIHWMAOD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.20721605 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H32O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.20721605 23 0 0 0 0 0 0 0 1 -1