70583226 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 16 11 8 8 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 2 2 1 1 1 3 5 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 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 25 26 3 4 25 58 6 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 19 20 47 48 18 21 22 24 23 49 50 51 52 25 53 23 54 55 26 56 26 57 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 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 56 57 58 3.923 0 3.057 3.923 9.1007 9.9609 9.1122 9.9493 8.252 10.8095 8.2636 10.7979 7.4034 11.6581 7.415 11.6465 6.521 6.521 8.3211 12.5067 5.655 7.415 8.3211 5.655 4.789 4.789 8.4914 8.8819 10.5702 10.1796 9.7215 9.331 9.34 9.7305 7.6428 8.0333 11.4188 11.0283 8.8729 8.4824 10.1886 10.5791 6.7941 7.1847 12.2674 11.8769 11.0372 11.4278 8.8568 12.1905 13.04 12.8229 5.655 7.4078 8.8568 5.655 4.2521 2.52 9.6275 5.889 10.1275 8.6275 5.573 5.0631 6.573 4.0631 7.083 3.5531 8.0829 2.5532 8.5929 2.0432 9.5928 1.0433 10.1275 11.1275 10.1066 0.5333 9.6275 11.6621 11.1483 11.6275 10.1275 11.1275 5.6878 4.9929 4.9483 5.6432 6.4583 7.1531 4.1778 3.483 7.1977 6.5028 3.4384 4.1333 7.9682 8.663 2.6679 1.9731 8.7076 8.0128 1.9285 2.6234 1.158 0.4632 9.7946 0 0.2171 1.0666 9.0075 12.2821 11.4603 12.2475 11.4375 9.8175 8 8 8 8 8 8 8 8 8 8 8 15 15 17 17 18 18 19 21 22 24 25 17 19 18 21 22 24 23 25 23 26 26 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 371 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783020400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200604200402000000888180000880820228011108020002080000888070080C00E90000280001000002000050000200000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H32O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-19-14-12-15-20-16-17-21(25(23)24)18-22(19)20;/h12,14-18H,2-11,13H2,1H3,(H,23,24); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MOUOHMLWAMHRMC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.20207071 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H32NaO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC2=C1C=C(C=C2)S(=O)O.[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC2=C1C=C(C=C2)S(=O)O.[Na] 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 2021.05.07 383.20207071 26 0 0 0 0 0 0 0 2 -1