70674908 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 16 11 8 8 8 8 8 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 2 1 5 -1 1 1 1 1 2 3 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 6 7 5 8 15 12 9 12 13 10 24 25 11 26 27 14 28 29 30 31 32 33 34 17 35 36 16 37 38 18 39 40 20 41 42 19 43 44 21 45 46 22 47 48 23 49 50 51 52 53 54 55 56 1 1 2 2 7 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 8 3 9 12 13 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 10.6603 12.3923 7.1962 9.7942 11.5263 11.1603 10.1603 8.0622 7.5622 8.0622 7.5622 8.9282 8.5622 8.0622 6.3301 5.4641 7.5622 4.5981 3.732 8.0622 2.866 7.5622 2 7.0872 7.0872 8.5371 8.5371 7.0872 7.0872 9.3267 8.5297 8.0252 8.8722 9.0991 8.5371 8.5371 6.7287 5.9316 5.0656 5.8626 7.0872 7.0872 4.9966 4.1996 3.3335 4.1306 8.5371 8.5371 3.2646 2.4675 8.0991 7.2522 7.0252 1.69 1.4631 2.31 -2.0981 -2.0981 -3.0981 -2.5981 -1.5981 -2.9641 -1.232 -2.5981 -1.732 -0.866 -0 -2.0981 -3.4641 0.866 -2.5981 -3.0981 1.732 -2.5981 -3.0981 2.5981 -2.5981 3.4641 -3.0981 -1.3335 -2.1306 -1.2646 -0.4675 0.3985 -0.3985 -1.6231 -1.6231 -3.7741 -4.001 -3.1541 0.4675 1.2646 -2.1231 -2.1231 -3.573 -3.573 2.1306 1.3335 -2.1231 -2.1231 -3.573 -3.573 2.1996 2.9966 -2.1231 -2.1231 3.7741 4.001 3.1541 -2.5611 -3.4081 -3.635 3 8 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 356 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783820400000000000000000000000000000000000000000000000000000000000001A00000000000C44A0800202000000040000000000003000000000000000000000000001000200000002000004000002000180C0E00C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2-hexoxy-2-methyl-nonyl) sulfate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2-hexoxy-2-methylnonyl) sulfate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2-hexoxy-2-methylnonyl) sulfate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2-hexoxy-2-methylnonyl) sulfate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2-hexoxy-2-methyl-nonyl) sulfate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2-hexoxy-2-methyl-nonyl) sulfate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H34O5S.Na/c1-4-6-8-10-11-13-16(3,15-21-22(17,18)19)20-14-12-9-7-5-2;/h4-15H2,1-3H3,(H,17,18,19);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UUGUICUZDGFATM-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.19463960 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H33NaO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC(C)(COS(=O)(=O)[O-])OCCCCCC.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC(C)(COS(=O)(=O)[O-])OCCCCCC.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 84 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.19463960 23 1 0 1 0 0 0 0 2 -1