70504315 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 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 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 18 19 19 20 20 20 21 21 22 22 23 24 24 24 2 3 18 60 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 15 41 42 14 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 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 14.9904 15.8564 14.1244 8.9282 8.0622 9.7942 7.1962 10.6603 6.3301 11.5263 5.4641 12.3923 4.5981 3.732 13.2583 2.866 14.1244 14.9904 14.1244 2 14.9904 15.8564 15.8564 14.9904 8.5297 9.3267 8.4607 7.6636 10.1928 9.3957 6.7976 7.5947 10.2617 11.0588 6.7287 5.9316 11.9248 11.1278 5.0656 5.8626 11.9938 12.7908 4.9966 4.1996 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 15.8564 1.44 1.94 1.94 -0.06 0.44 0.44 -0.06 -0.06 0.44 0.44 -0.06 -0.06 0.44 -0.06 0.44 0.44 -0.06 0.44 -1.06 -0.06 -1.56 -0.06 -1.06 -2.56 -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 -0.5349 -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 17 17 18 19 21 22 18 19 22 21 23 23 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 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-tetradecyl-benzenesulfinic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-tetradecylbenzenesulfinic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-tetradecylbenzenesulfinic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-tetradecylbenzenesulfinic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-tetradecyl-benzenesulfinic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-myristyl-benzenesulfinic acid 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) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZPRFQKCRFYSOKD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.24360156 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H36O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.6 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 56.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.24360156 24 0 0 0 0 0 0 0 1 -1