23682189 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 16 11 8 8 8 8 8 8 8 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 2 1 7 -1 1 1 1 1 2 3 3 4 4 5 5 6 10 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 21 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 28 28 28 29 29 6 7 8 9 7 22 24 25 26 27 28 29 11 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 18 42 43 19 44 45 20 46 47 21 48 49 22 50 51 23 52 53 54 55 56 57 58 25 59 60 61 62 27 63 64 65 66 29 67 68 69 70 1 1 2 2 7 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 1 1 1 1 1 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 3.732 2 12.3923 9.7942 7.1962 4.5981 2.866 3.232 4.232 18.4545 19.3205 17.5885 20.1865 16.7224 21.0526 15.8564 21.9186 14.9904 22.7846 14.1244 23.6506 13.2583 24.5167 11.5263 10.6603 8.9282 8.0622 6.3301 5.4641 18.853 18.056 18.922 19.719 17.1899 17.987 20.5851 19.788 17.121 16.3239 20.654 21.4511 15.4579 16.2549 22.3171 21.5201 15.3889 14.5919 22.3861 23.1831 13.7258 14.5229 24.0492 23.2521 13.6569 12.8598 24.2067 25.0536 24.8267 11.9248 11.1278 10.2617 11.0588 8.5297 9.3267 8.4607 7.6636 6.7287 5.9316 5.0656 5.8626 0 -0 -0 0.5 -0 0.5 -0.5 0.866 -0.866 0.5 -0 -0 0.5 0.5 -0 -0 0.5 0.5 -0 -0 0.5 0.5 -0 0.5 -0 -0 0.5 0.5 0 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 -0.5369 -0.31 0.5369 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 -0.4749 -0.4749 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783820400000000000000000000000000000000000000000000000000000000000001A00000000000800A0800202000000040000000000003000000000000000000000000001000200000002000004000002000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[2-(2-tetradecoxyethoxy)ethoxy]ethyl sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[2-(2-tetradecoxyethoxy)ethoxy]ethyl sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[2-(2-tetradecoxyethoxy)ethoxy]ethyl sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[2-(2-tetradecoxyethoxy)ethoxy]ethyl sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[2-(2-tetradecoxyethoxy)ethoxy]ethyl sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[2-(2-myristyloxyethoxy)ethoxy]ethyl sulfate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H42O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-15-16-25-17-18-26-19-20-27-28(21,22)23;/h2-20H2,1H3,(H,21,22,23);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MDSQKJDNWUMBQQ-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.24706910 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H41NaO7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.24706910 29 0 0 0 0 0 0 0 2 -1