71406365 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 16 8 8 8 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 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 2 3 4 13 11 6 7 20 21 9 22 23 8 24 25 10 26 27 11 28 29 12 30 31 32 33 34 35 36 14 15 16 17 18 37 19 38 39 40 41 19 42 43 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 2 2 1 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 3.732 3.732 4.732 2.732 5.4641 5.4641 6.3301 6.3301 4.5981 7.1962 4.5981 7.1962 3.732 2.866 4.5981 2.866 2 4.5981 3.732 5.252 4.8535 5.6762 6.0747 6.5422 6.9407 6.1181 5.7196 4.386 3.9875 7.4082 7.8067 4.8101 5.2087 7.8162 7.1962 6.5762 5.135 2.3291 2.31 1.4631 1.69 5.135 3.732 -2 -1 -2 -2 2 1 2.5 3.5 0.5 4 -0.5 5 -3 -3.5 -3.5 -4.5 -3 -4.5 -5 2.5826 1.8923 0.4174 1.1077 1.9174 2.6077 4.0826 3.3923 1.0826 0.3923 3.4174 4.1077 -1.0826 -0.3923 5 5.62 5 -3.19 -4.81 -2.4631 -2.69 -3.5369 -4.81 -5.62 8 8 8 8 8 8 13 13 14 15 16 18 14 15 16 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 319 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000400000000000000000000000000000000000300000000000000000010000001A04000000000C00A0D80232018000000280022042007042004020000008881800008808202280111080200024800008880780C0A00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 octyl 2-methylbenzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbenzenesulfonic acid octyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 octyl 2-methylbenzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 octyl 2-methylbenzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 octyl 2-methylbenzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylbenzenesulfonic acid octyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H24O3S/c1-3-4-5-6-7-10-13-18-19(16,17)15-12-9-8-11-14(15)2/h8-9,11-12H,3-7,10,13H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VCWUPYSGDXTXDQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.14461580 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H24O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOS(=O)(=O)C1=CC=CC=C1C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOS(=O)(=O)C1=CC=CC=C1C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 51.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.14461580 19 0 0 0 0 0 0 0 1 -1