59513322 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 16 8 8 8 6 6 6 6 6 6 6 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 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 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 2 3 4 30 6 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 17 51 52 18 53 54 19 55 56 20 57 58 21 59 60 22 61 62 23 63 64 24 65 66 25 67 68 26 27 69 70 71 28 72 29 73 30 74 30 75 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 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 2 1 2 1 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 10.6603 10.6603 11.6603 9.6602 6.3301 7.1962 6.3301 7.1962 5.4641 8.0622 5.4641 8.0622 4.5981 8.9282 4.5981 8.9282 3.732 9.7942 3.732 9.7942 2.866 10.6603 2.866 10.6603 2 9.7942 11.5263 9.7942 11.5263 10.6603 6.1181 5.7196 7.4082 7.8067 6.5422 6.9407 6.9841 6.5856 5.252 4.8535 8.2742 8.6728 5.6762 6.0747 7.8501 7.4516 4.386 3.9875 9.1403 9.5388 4.8101 5.2087 8.7162 8.3176 3.52 3.1215 10.0063 10.4048 3.9441 4.3426 9.5822 9.1836 2.654 2.2554 10.8723 11.2708 3.0781 3.4766 1.69 1.4631 2.31 9.2573 12.0632 9.2573 12.0632 8.5 9.5 8.5 8.5 -2 -1.5 -3 -0.5 -3.5 0 -4.5 1 -5 1.5 -6 2.5 -6.5 3 -7.5 4 -8 4.5 -9 5.5 -9.5 6 6 7 7 7.5 -1.4174 -2.1077 -2.0826 -1.3923 -3.5826 -2.8923 0.0826 -0.6077 -2.9174 -3.6077 -0.5826 0.1077 -5.0826 -4.3923 1.5826 0.8923 -4.4174 -5.1077 0.9174 1.6077 -6.5826 -5.8923 3.0826 2.3923 -5.9174 -6.6077 2.4174 3.1077 -8.0826 -7.3923 4.5826 3.8923 -7.4174 -8.1077 3.9174 4.6077 -9.5826 -8.8923 -8.9631 -9.81 -10.0369 5.69 5.69 7.31 7.31 8 8 8 8 8 8 24 24 26 27 28 29 26 27 28 29 30 30 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 448 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-icosylbenzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-eicosylbenzenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-icosylbenzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-icosylbenzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-icosylbenzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-arachylbesylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H46O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-26(24-22-25)30(27,28)29/h21-24H,2-20H2,1H3,(H,27,28,29)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ODEJNIONXVQFGU-UHFFFAOYSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.30894147 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H45O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCCCC1=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 2021.05.07 437.30894147 30 0 0 0 0 0 0 0 1 -1