70543342 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 16 8 8 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 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 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 20 21 22 22 23 23 2 3 16 22 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 17 18 44 45 19 20 46 47 48 49 21 50 21 51 52 23 53 54 55 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 2 1 1 1 2 1 1 1 1 1 1 1 2 1 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 13.2583 14.2583 12.2583 8.0622 7.1962 8.9282 6.3301 9.7942 5.4641 10.6603 4.5981 11.5263 3.732 12.3923 2.866 13.2583 12.3923 2 14.1244 13.2583 14.1244 13.2583 14.1244 8.4607 7.6636 6.7976 7.5947 8.5297 9.3267 6.7287 5.9316 10.1928 9.3957 5.0656 5.8626 10.2617 11.0588 4.9966 4.1996 11.9248 11.1278 3.3335 4.1306 3.2646 2.4675 11.8554 1.69 1.4631 2.31 14.6613 13.2583 14.6613 12.7214 14.6613 14.1244 0.75 0.75 0.75 -0.25 -0.75 -0.75 -0.25 -0.25 -0.75 -0.75 -0.25 -0.25 -0.75 -0.75 -0.25 -0.25 -1.75 -0.75 -0.75 -2.25 -1.75 1.75 2.25 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 0.2249 0.2249 -1.225 -1.225 0.2249 0.2249 -2.06 -0.2131 -1.06 -1.2869 -0.44 -2.87 -2.06 2.06 1.94 2.87 8 8 8 8 8 8 14 14 16 17 19 20 16 17 19 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 394 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000400000000000000000000000000000000000300000000000000000010000001804000000000C00845800B2018000000A800220420070420000200810088818000088082022A011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-dodecyl-2-vinylsulfonyl-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-dodecyl-2-ethenylsulfonylbenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-dodecyl-2-ethenylsulfonylbenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-dodecyl-2-ethenylsulfonylbenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-dodecyl-2-ethenylsulfonyl-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-lauryl-2-vinylsulfonyl-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O2S/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)23(21,22)4-2/h4,14-15,17-18H,2-3,5-13,16H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XFWCTSHRCWFMBL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.21230143 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)C=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)C=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.21230143 23 0 0 0 0 0 0 0 1 -1