93829 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 71 72 73 74 75 76 16 8 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 31 31 31 32 32 32 2 3 4 13 73 6 7 13 9 33 34 8 18 10 35 36 11 37 38 12 39 40 14 41 42 15 43 44 16 17 45 46 19 47 48 20 25 21 49 50 20 51 22 52 53 26 23 54 55 24 56 57 27 58 59 28 60 61 29 62 30 63 31 64 65 32 66 67 30 68 69 70 71 72 74 75 76 1 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 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 71 72 73 74 75 76 10.6603 10.6603 9.6602 11.6603 9.7942 8.9282 9.7942 8.9282 8.0622 8.9282 7.1962 8.0622 10.6603 6.3301 8.0622 11.5263 5.4641 10.6603 7.1962 11.5263 4.5981 7.1962 3.732 6.3301 12.4202 12.4202 2.866 6.3301 13.3263 13.3263 2 5.4641 8.5297 9.3267 8.3176 8.7162 8.4607 7.6636 9.5388 9.1403 6.7976 7.5947 7.4516 7.8501 6.7287 5.9316 8.6728 8.2742 5.0656 5.8626 10.6603 6.5856 6.9841 4.9966 4.1996 7.8067 7.4082 3.3335 4.1306 5.7196 6.1181 12.4131 12.4131 3.2646 2.4675 6.9407 6.5422 13.862 13.862 1.69 1.4631 2.31 10.1233 5.7741 4.9272 5.1541 -3.845 -4.845 -3.845 -3.845 -2.345 -2.845 -1.345 -0.845 -2.345 0.155 -2.845 0.655 -2.845 -2.345 1.655 -2.345 -2.845 -0.845 2.155 -1.345 -2.345 3.155 -2.845 3.655 -2.8797 -0.8103 -2.345 4.655 -2.3658 -1.3242 -2.845 5.155 -3.32 -3.32 -0.7373 -1.4276 -1.87 -1.87 0.0473 0.7376 -3.32 -3.32 0.7627 0.0724 -1.87 -1.87 1.5473 2.2376 -3.32 -3.32 -0.225 2.2627 1.5724 -1.87 -1.87 3.0473 3.7376 -3.32 -3.32 3.7627 3.0724 -3.4996 -0.1904 -1.87 -1.87 4.5473 5.2376 -2.6779 -1.0121 -2.3081 -3.155 -3.3819 -5.155 5.6919 5.465 4.6181 8 8 8 8 8 8 8 8 8 8 8 5 5 7 13 16 16 18 20 25 26 29 7 13 18 16 20 25 20 26 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 568 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888100000880820228011108020002080000888070080C00EC0000280001400008000050000280000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(nonyl)naphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(nonyl)-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(nonyl)naphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(nonyl)naphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(nonyl)naphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(nonyl)naphthalene-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WDNQRCVBPNOTNV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 11.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 460.30111643 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H44O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 460.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC1=CC2=CC=CC=C2C(=C1CCCCCCCCC)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC1=CC2=CC=CC=C2C(=C1CCCCCCCCC)S(=O)(=O)O 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 2021.10.14 460.30111643 32 0 0 0 0 0 0 0 1 -1