70565370 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 16 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 2 -1 1 1 1 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 2 3 14 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 15 18 38 39 17 16 40 19 20 19 41 21 43 42 44 45 46 47 48 1 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 2 1 1 1 2 1 2 1 1 1 1 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 12.3923 13.2583 11.5263 8.0622 7.1962 8.9282 6.3301 9.7942 5.4641 10.6603 4.5981 11.5263 3.732 12.3923 11.5263 12.3923 13.2583 2.866 13.2583 12.3923 2 7.6636 8.4607 7.5947 6.7976 9.3267 8.5297 5.9316 6.7287 9.3957 10.1928 5.8626 5.0656 11.0588 10.2617 4.1996 4.9966 4.1306 3.3335 10.9893 13.7953 13.7953 2.866 11.7723 12.3923 13.0123 2 1.4631 1.75 2.25 2.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 -0.75 -1.25 0.25 0.25 -0.75 -2.25 0.75 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -1.06 0.56 -1.06 -0.37 -2.25 -2.87 -2.25 1.37 0.44 8 8 8 8 8 8 12 12 14 15 16 17 14 15 17 16 19 19 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 298 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 00000371E0783000400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200604200402000000888180000880820228011108020002080000888070080C00E10000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-undec-10-enyl-benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-undec-10-enylbenzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-undec-10-enylbenzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-undec-10-enylbenzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-undec-10-enyl-benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-undec-10-enyl-benzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H28O2S/c1-3-4-5-6-7-8-9-10-11-12-17-15-16(2)13-14-18(17)21(19)20/h3,13-15H,1,4-12H2,2H3,(H,19,20)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HYHFTCZFCFJLGH-UHFFFAOYSA-M 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 2021.05.07 307.17317627 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H27O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)S(=O)[O-])CCCCCCCCCC=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)S(=O)[O-])CCCCCCCCCC=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.17317627 21 0 0 0 0 0 0 0 1 -1