23707968 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 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 2 1 3 -1 1 1 1 1 2 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 23 3 4 5 22 3 7 11 13 24 8 25 26 9 27 28 10 29 30 12 31 32 16 33 34 14 35 36 17 18 15 37 38 19 39 40 41 42 43 20 44 21 45 23 46 47 22 48 22 49 50 51 52 1 2 2 1 7 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 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 6 7 11 13 24 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 6.3301 7.1962 6.3301 7.3301 5.3301 6.3301 5.4641 5.4641 4.5981 4.5981 7.1962 3.732 6.3301 3.732 2.866 7.1962 5.4641 7.1962 2.866 5.4641 7.1962 6.3301 2 6.8671 5.252 4.8535 5.6762 6.0747 4.386 3.9875 4.8101 5.2087 7.8067 7.4082 3.52 3.1215 3.9441 4.3426 2.654 2.2554 6.5762 7.1962 7.8162 4.9272 7.7331 3.0781 3.4766 4.9272 7.7331 1.69 1.4631 2.31 4.5 6 5.5 4.5 4.5 0.5 -0 -1 -1.5 -2.5 -0 -3 1.5 -4 -4.5 -1 2 2 -5.5 3 3 3.5 -6 0.81 0.5826 -0.1077 -1.5826 -0.8923 -0.9174 -1.6077 -3.0826 -2.3923 -0.1077 0.5826 -2.4174 -3.1077 -4.5826 -3.8923 -3.9174 -4.6077 -1 -1.62 -1 1.69 1.69 -6.0826 -5.3923 3.31 3.31 -5.4631 -6.31 -6.5369 3 8 8 8 8 8 8 6 13 13 17 18 20 21 11 17 18 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 370 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783020400000000000000000000000000000000000300000000000000000010000001804000000000D008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E90000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-(1-ethyldecyl)benzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-dodecan-3-ylbenzenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-dodecan-3-ylbenzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-dodecan-3-ylbenzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-dodecan-3-ylbenzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;4-(1-ethyldecyl)besylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O3S.Na/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HOXWFOVSCUWIEH-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.17351024 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H29NaO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.17351024 23 1 0 1 0 0 0 0 2 -1