70504379 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 60 61 62 63 64 65 66 67 68 69 70 71 72 16 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 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 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 24 25 25 26 26 27 28 28 28 2 3 22 72 5 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 17 51 52 18 53 54 19 55 56 20 57 58 21 59 60 24 61 62 22 23 26 25 63 64 65 66 27 28 27 67 68 69 70 71 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 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 60 61 62 63 64 65 66 67 68 69 70 71 72 18.4545 19.3205 17.5885 9.7942 10.6603 8.9282 11.5263 8.0622 12.3923 7.1962 13.2583 6.3301 14.1244 5.4641 14.9904 4.5981 15.8564 3.732 16.7224 2.866 17.5885 18.4545 17.5885 2 18.4545 19.3205 19.3205 18.4545 10.1928 9.3957 10.2617 11.0588 8.5297 9.3267 11.9248 11.1278 8.4607 7.6636 11.9938 12.7908 6.7976 7.5947 13.6569 12.8598 6.7287 5.9316 13.7258 14.5229 5.0656 5.8626 15.3889 14.5919 4.9966 4.1996 15.4579 16.2549 3.3335 4.1306 17.121 16.3239 3.2646 2.4675 17.0515 1.69 1.4631 2.31 19.8574 19.8574 17.8345 18.4545 19.0745 19.3205 1.44 1.94 1.94 0.44 -0.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 0.44 -0.06 0.44 -1.06 -0.06 -1.56 -0.06 -1.06 -2.56 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -1.37 0.4769 -0.37 -0.5969 0.25 -1.37 -2.56 -3.18 -2.56 2.56 8 8 8 8 8 8 21 21 22 23 25 26 22 23 26 25 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 372 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200604200402000000888180000880820228011108020002080000888070080C00E10000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-octadecyl-benzenesulfinic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-octadecylbenzenesulfinic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-octadecylbenzenesulfinic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-octadecylbenzenesulfinic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-octadecyl-benzenesulfinic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-stearyl-benzenesulfinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-23(2)20-21-25(24)28(26)27/h20-22H,3-19H2,1-2H3,(H,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OPKFOAVGGOCYAI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 11 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.30620182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H44O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCC1=C(C=CC(=C1)C)S(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCC1=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 56.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.30620182 28 0 0 0 0 0 0 0 1 -1