59294720 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 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 2 3 4 22 52 6 10 11 12 8 23 24 8 9 13 25 26 27 14 15 28 16 29 30 17 18 31 32 33 34 35 36 19 37 38 39 40 41 42 43 44 20 45 21 46 47 48 49 22 50 22 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 5 6 10 11 12 3 1 7 8 9 13 25 3 1 9 7 14 15 28 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 52 3 3 2 4 3 3 3.866 3.866 4.732 4 3 2 3 4.732 5.5981 4.5 3.866 2.134 5.5981 3.866 2.134 3 2.788 2.3894 3.866 4.0781 4.4766 4.732 3.8923 4.5826 2 1.38 2 3.31 2.4631 2.69 4.52 4.1215 5.2881 6.135 5.9081 5.0369 4.81 3.9631 4.403 1.597 5.9081 6.135 5.2881 4.403 1.597 2.4631 -3.595 -4.595 -3.595 -3.595 0.405 1.405 2.905 1.905 3.405 0.405 -0.595 0.405 3.405 4.405 2.905 1.271 -1.095 -1.095 4.905 -2.095 -2.095 -2.595 1.9876 1.2973 3.525 1.3224 2.0127 2.785 -0.2056 0.1929 1.025 0.405 -0.215 3.9419 3.715 2.8681 4.9876 4.2973 2.3681 2.595 3.4419 0.961 1.808 1.581 -0.785 -0.785 4.3681 5.215 5.4419 -2.405 -2.405 -4.905 3 3 3 8 8 8 8 8 8 5 7 9 11 11 17 18 20 21 12 13 15 17 18 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 418 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000400000000000000000000000000000000000300000000000000000010000001804000800000F008058003201800000828002204200704200402000000888180000880820228011108020002080000888070080C00F90000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-ethyl-1,4,5-trimethyl-heptyl)benzenesulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,6,7-trimethylnonan-3-yl)benzenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,6,7-trimethylnonan-3-yl)benzenesulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,6,7-trimethylnonan-3-yl)benzenesulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,6,7-trimethylnonan-3-yl)benzenesulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-ethyl-1,4,5-trimethyl-heptyl)besylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30O3S/c1-6-14(3)15(4)12-13-18(5,7-2)16-8-10-17(11-9-16)22(19,20)21/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,19,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZIFZLFATHKBKMX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.19156599 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H30O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(C)CCC(C)(CC)C1=CC=C(C=C1)S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(C)CCC(C)(CC)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 62.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.19156599 22 3 0 3 0 0 0 0 1 -1