23673837 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 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 2 1 6 -1 1 1 1 1 2 3 3 4 4 5 7 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 29 29 29 6 8 9 22 6 16 26 19 27 26 27 12 14 16 30 13 15 19 31 17 32 33 18 34 35 23 36 37 24 38 39 40 41 20 42 43 21 44 45 46 47 28 48 49 29 50 51 25 26 52 53 54 55 56 57 58 27 59 60 61 62 63 64 65 66 1 2 2 1 7 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 10 12 14 16 30 3 1 11 13 15 19 31 3 1 22 1 25 26 52 3 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 9.7942 11.5263 7.1962 8.0622 8.0622 10.6603 7.1962 10.2942 9.2942 5.4641 7.1962 4.5981 6.3301 5.4641 8.0622 6.3301 3.732 6.3301 7.1962 2.866 5.4641 8.9282 4.5981 8.0622 8.9282 8.0622 8.0622 2 5.4641 5.4641 6.6592 4.9966 4.1996 6.1181 5.7196 5.6762 6.0747 8.6728 8.2742 6.7287 5.9316 3.3335 4.1306 6.5422 6.9407 6.9841 6.5856 3.2646 2.4675 5.252 4.8535 9.4651 4.2881 4.0611 4.9081 7.4422 8.0622 8.6822 9.1403 9.5388 1.69 1.4631 2.31 4.8441 5.4641 6.0841 3.25 3.25 2.75 0.25 4.25 3.75 1.75 2.384 4.116 2.75 -1.25 3.25 -1.75 1.75 -1.75 3.25 2.75 -2.75 -0.25 3.25 -3.25 2.75 1.25 -2.75 1.75 3.25 1.25 2.75 -4.25 3.37 -0.94 3.725 3.725 -1.1674 -1.8577 1.1674 1.8577 -1.8577 -1.1674 3.725 3.725 2.275 2.275 -3.3326 -2.6423 0.3326 -0.3577 3.725 3.725 -2.6674 -3.3577 2.44 1.7869 0.94 0.7131 -2.75 -3.37 -2.75 1.1674 1.8577 3.2869 2.44 2.2131 -4.25 -4.87 -4.25 3 3 3 10 11 22 14 15 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 546 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783820400000000000000000000000000000000000000000000000000000000000001A04000000000D00A4C002820800000402080000900870400000000000000001000000000012000000020000040000000001C3C0000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxo-butane-2-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxo-2-butanesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1,4-bis(2-ethylhexoxy)-1,4-bis(oxidanylidene)butane-2-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1,4-bis(2-ethylhexoxy)-1,4-diketo-butane-2-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APSBXTVYXVQYAB-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.21576897 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H37NaO7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.21576897 29 3 0 3 0 0 0 0 2 -1