70565979 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 16 11 8 8 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 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 15 15 15 16 16 17 17 18 18 19 19 3 4 20 46 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 17 39 40 41 18 42 19 43 20 44 20 45 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 2 1 1 1 1 1 1 2 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 7.3671 0 8.2331 6.501 5.635 5.635 4.769 6.501 4.769 6.501 3.903 7.3671 3.903 7.3671 3.0369 6.501 8.2331 6.501 8.2331 7.3671 5.8471 6.2456 5.423 5.0244 4.5569 4.1584 6.7131 7.1116 4.981 5.3796 6.289 5.8905 3.6909 3.2924 7.5791 7.9776 4.115 4.5135 2.7269 2.5 3.3469 5.9641 8.77 5.9641 8.77 8.2331 11.0369 5.8285 11.5369 11.5369 4.0369 5.0369 3.5369 5.5369 2.5369 6.5369 2.0369 7.0369 1.0369 8.0369 0.5369 8.5369 8.5369 9.5369 9.5369 10.0369 3.4543 4.1446 5.6195 4.9293 4.1195 3.4293 4.9543 5.6446 1.9543 2.6446 7.1195 6.4293 2.6196 1.9293 6.4543 7.1446 0.4543 1.1446 1.0739 0.2269 0 8.2269 8.2269 9.8469 9.8469 12.1569 8 8 8 8 8 8 14 14 16 17 18 19 16 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 235 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783020400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200604200402000000888180000880820228011108020002080000888070080C00E10000000000000002000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H26O2S.Na/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)19(17)18;/h11-14H,2-10H2,1H3,(H,17,18); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VPFGJHHSFOJDIC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.15512052 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H26NaO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCC1=CC=C(C=C1)S(=O)O.[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCC1=CC=C(C=C1)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 2021.05.07 305.15512052 20 0 0 0 0 0 0 0 2 -1