59092928 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 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 2 3 4 21 6 7 23 24 8 25 26 9 27 28 10 29 30 13 15 31 11 32 33 12 34 35 14 36 37 17 18 16 38 39 40 41 42 22 43 44 19 45 20 46 21 47 21 48 49 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 9 7 13 15 31 3 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 6.3301 6.3301 7.3301 5.3301 5.4641 4.5981 5.4641 4.5981 6.3301 3.732 3.732 2.866 6.3301 2.866 7.1962 2 5.4641 7.1962 5.4641 7.1962 6.3301 2 5.6762 6.0747 4.386 3.9875 5.252 4.8535 4.8101 5.2087 6.8671 3.52 3.1215 3.9441 4.3426 2.654 2.2554 3.0781 3.4766 6.8862 7.7331 7.5062 1.788 1.3894 4.9272 7.7331 4.9272 7.7331 1.38 2 2.62 5.25 6.25 5.25 5.25 -0.25 -0.75 0.75 -1.75 1.25 -2.25 -3.25 -3.75 2.25 -4.75 0.75 -5.25 2.75 2.75 3.75 3.75 4.25 -6.25 -0.8326 -0.1423 -0.1674 -0.8577 1.3326 0.6423 -2.3326 -1.6423 1.56 -1.6674 -2.3577 -3.8326 -3.1423 -3.1674 -3.8577 -5.3326 -4.6423 0.2131 0.44 1.2869 -4.6674 -5.3577 2.44 2.44 4.06 4.06 -6.25 -6.87 -6.25 3 8 8 8 8 8 8 9 13 13 17 18 19 20 15 17 18 19 20 21 21 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 351 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 00000371E0783000400000000000000000000000000000000000300000000000000000010000001804000000000D008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E90000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-methylundecyl)benzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-dodecan-2-ylbenzenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-dodecan-2-ylbenzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-dodecan-2-ylbenzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-dodecan-2-ylbenzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-methylundecyl)besylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CJTZDYDOPZRFTF-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.6 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 CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=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 1 0 1 0 0 0 0 1 -1