70212705 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 16 11 8 8 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 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 15 16 16 17 17 17 18 19 19 20 20 21 21 22 3 4 18 52 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 19 45 46 47 20 21 48 22 49 22 50 51 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 2 1 1 1 2 1 1 1 1 2 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 11.7953 6.3491 12.6613 10.9292 5.7331 6.5991 4.8671 7.4651 4.001 8.3312 3.135 9.1972 2.269 10.0632 1.403 10.9292 0.5369 11.7953 10.9292 12.6613 11.7953 12.6613 5.3346 6.1316 6.9976 6.2006 5.2656 4.4685 7.0666 7.8637 3.6025 4.3996 8.7297 7.9326 3.5335 2.7365 8.7987 9.5957 1.8705 2.6675 10.4617 9.6647 1.8015 1.0044 0.2269 0 0.8469 10.3923 13.1982 11.7953 13.1982 12.6613 3.62 6.74 4.12 4.12 2.12 2.62 2.62 2.12 2.12 2.62 2.62 2.12 2.12 2.62 2.62 2.12 2.12 2.62 1.12 2.12 0.62 1.12 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 3.095 3.095 2.6569 1.81 1.5831 0.81 2.43 0 0.81 4.74 8 8 8 8 8 8 16 16 18 19 20 21 18 19 20 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 268 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 00000371E0783020400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200604200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)21(19)20;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QDTRSXOGWUPPAI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.18642065 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H30NaO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)O.[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=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 2021.05.07 333.18642065 22 0 0 0 0 0 0 0 2 -1