70504314 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 16 8 8 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 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 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 24 24 24 2 3 18 5 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 20 49 50 18 19 22 21 51 52 53 54 23 24 23 55 56 57 58 59 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 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 49 50 51 52 53 54 55 56 57 58 59 14.9904 15.8564 14.1244 8.0622 8.9282 7.1962 9.7942 6.3301 10.6603 5.4641 11.5263 4.5981 12.3923 3.732 13.2583 2.866 14.1244 14.9904 14.1244 2 14.9904 15.8564 15.8564 14.9904 8.4607 7.6636 8.5297 9.3267 6.7976 7.5947 10.1928 9.3957 6.7287 5.9316 10.2617 11.0588 5.0656 5.8626 11.9248 11.1278 4.9966 4.1996 11.9938 12.7908 3.3335 4.1306 13.6569 12.8598 3.2646 2.4675 13.5874 1.69 1.4631 2.31 16.3933 16.3933 14.3704 14.9904 15.6104 1.75 2.25 2.25 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.75 -0.75 0.25 -1.25 0.25 -0.75 -2.25 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 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -1.06 0.7869 -0.06 -0.2869 0.56 -1.06 -2.25 -2.87 -2.25 8 8 8 8 8 8 17 17 18 19 21 22 18 19 22 21 23 23 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 314 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200604200402000000888180000880820228011108020002080000888070080C00E10000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-tetradecyl-benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-tetradecylbenzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-tetradecylbenzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-tetradecylbenzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-tetradecyl-benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-myristyl-benzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H36O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-19(2)16-17-21(20)24(22)23/h16-18H,3-15H2,1-2H3,(H,22,23)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZPRFQKCRFYSOKD-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.23577653 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H35O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC1=C(C=CC(=C1)C)S(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC1=C(C=CC(=C1)C)S(=O)[O-] 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 2021.05.07 351.23577653 24 0 0 0 0 0 0 0 1 -1