3020813 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 8 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 2 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 6 46 6 8 9 7 10 13 12 23 24 11 17 14 25 26 13 18 15 27 28 29 16 30 31 21 32 33 22 34 35 19 36 20 37 20 38 39 40 41 42 43 44 45 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3.403 2.5369 2.903 3.903 5.135 4.269 4.269 5.135 6.001 3.403 6.001 6.001 5.135 3.403 6.001 2.5369 6.895 6.895 7.801 7.801 6.8671 2.5369 4.5244 4.923 2.7924 3.1909 6.6116 6.2131 5.135 4.0135 3.615 5.3905 5.789 1.9264 2.3249 6.8878 6.8878 8.3368 8.3368 6.5571 7.404 7.1771 3.1569 2.5369 1.9169 2 -0.75 -1.25 0.116 -1.616 -0.75 -0.25 0.75 -1.75 -0.25 1.25 0.75 -2.25 1.25 2.25 -3.25 2.75 -0.7847 1.2847 -0.2708 0.7708 -3.75 3.75 -1.6423 -2.3326 1.3577 0.6674 -2.3577 -1.6674 1.87 2.1423 2.8326 -3.1423 -3.8326 2.8577 2.1674 -1.4046 1.9046 -0.5829 1.0829 -4.2869 -4.06 -3.2131 3.75 4.37 3.75 -0.94 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 9 9 11 11 17 18 19 6 9 7 13 11 17 13 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 426 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888100000880820228011108020002080000888070080C00ED000028000140000A000050000280000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibutylnaphthalene-2-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibutyl-2-naphthalenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibutylnaphthalene-2-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibutylnaphthalene-2-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibutylnaphthalene-2-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibutylnaphthalene-2-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H24O3S/c1-3-5-9-15-13-14-10-7-8-12-16(14)17(11-6-4-2)18(15)22(19,20)21/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WQAHBQDXMLKOGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.14461580 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H24O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=CC2=CC=CC=C2C(=C1S(=O)(=O)O)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=CC2=CC=CC=C2C(=C1S(=O)(=O)O)CCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.14461580 22 0 0 0 0 0 0 0 1 -1