58174761 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 16 15 11 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 3 1 4 -1 1 1 1 1 2 2 2 3 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 4 5 6 26 7 13 14 4 9 10 27 11 12 15 28 11 29 30 12 31 32 33 34 35 36 16 37 38 17 39 40 18 19 20 21 41 22 23 42 24 43 25 44 45 46 47 48 49 50 51 52 53 54 55 56 26 57 26 58 1 2 2 1 1 1 1 7 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.5981 4.5981 5.4641 4.5981 5.5981 3.5981 4.5981 4.5981 3.732 5.4641 3.732 5.4641 3.732 5.4641 4.5981 2.866 5.4641 3.732 5.4641 2 2.866 6.3301 4.5981 3.732 5.4641 4.5981 5.135 5.135 3.1215 3.52 5.6762 6.0747 3.52 3.1215 6.0747 5.6762 3.3335 4.1306 6.0747 5.6762 2.866 5.4641 3.1951 6.001 1.69 1.4631 2.31 3.486 2.866 2.246 6.0201 6.8671 6.6401 4.2881 4.0611 4.9081 3.1951 6.001 3.75 -3.25 5.25 4.75 3.75 3.75 -2.25 -0.25 -1.75 -1.75 -0.75 -0.75 -3.75 -3.75 0.75 -3.25 -4.75 1.25 1.25 -3.75 -2.25 -5.25 -5.25 2.25 2.25 2.75 -2.56 0.06 -1.6423 -2.3326 -2.3326 -1.6423 -0.1674 -0.8577 -0.8577 -0.1674 -4.225 -4.225 -3.8577 -3.1674 -3.87 -5.37 0.94 0.94 -3.2131 -4.06 -4.2869 -2.25 -1.63 -2.25 -5.7869 -5.56 -4.7131 -4.7131 -5.56 -5.7869 2.56 2.56 8 8 8 8 8 8 15 15 18 19 24 25 18 19 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F078302240000000000000000000000000000000000030600000000000000001000000180C000000000D008858003201800000228002204200704200402000000888180000880820228011108020002080000888070080C00E90000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-(4-diisobutylphosphanylcyclohexyl)benzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[4-[bis(2-methylpropyl)phosphino]cyclohexyl]benzenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[4-[bis(2-methylpropyl)phosphanyl]cyclohexyl]benzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[4-[bis(2-methylpropyl)phosphanyl]cyclohexyl]benzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-[4-[bis(2-methylpropyl)phosphanyl]cyclohexyl]benzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;4-(4-diisobutylphosphinocyclohexyl)besylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H33O3PS.Na/c1-15(2)13-24(14-16(3)4)19-9-5-17(6-10-19)18-7-11-20(12-8-18)25(21,22)23;/h7-8,11-12,15-17,19H,5-6,9-10,13-14H2,1-4H3,(H,21,22,23);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NMIITPBOSNDMEN-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.17074733 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32NaO3PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CP(CC(C)C)C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CP(CC(C)C)C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.17074733 26 0 0 0 0 0 0 0 2 -1