61266 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 16 11 8 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 1 1 1 1 1 1 1 1 2 1 4 -1 1 1 1 1 3 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 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 24 24 24 3 4 5 6 23 8 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 20 47 48 21 49 50 22 51 52 23 53 54 24 55 56 57 58 59 60 61 1 1 2 2 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 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 1.7320508956909 0 2.5980763435364 0.866025447845459 1.2320508956909 2.2320508956909 10.39230442047 11.25833034515 9.5262794494629 12.12435531616 8.6602544784546 12.99038124084 7.794228553772 13.85640621185 6.9282035827637 14.72243118286 6.0621776580811 15.58845710754 5.1961522102356 16.45448303223 4.3301272392273 17.32050895691 3.4641017913818 18.18653297424 9.9937763214111 10.79083251953 11.65685844421 10.85980224609 9.9248075485229 9.1277513504028 11.7258272171 12.52288341522 8.2617263793945 9.0587825775147 12.59185314178 13.3889093399 8.192756652832 7.3957004547119 13.45787811279 14.25493431091 6.5296754837036 7.3267316818237 15.1209602356 14.32390213013 5.6636490821838 6.4607057571411 15.18992805481 15.98698616028 4.7976236343384 5.5946803092956 16.85301208496 16.05595397949 4.7286558151245 3.9315991401672 16.92197990417 17.71903800964 3.0655736923218 3.8626298904419 18.49653244019 18.72346878052 17.8765335083 0.866025388240814 0.866025388240814 1.3660254478455 0.366025388240814 1.7320507764816 0 0.866025388240814 1.3660254478455 1.3660254478455 0.866025388240814 0.866025388240814 1.3660254478455 1.3660254478455 0.866025388240814 0.866025388240814 1.3660254478455 1.3660254478455 0.866025388240814 0.866025388240814 1.3660254478455 1.3660254478455 0.866025388240814 0.866025388240814 1.3660254478455 0.391077935695648 0.391077727079391 1.8409729003906 1.8409730195999 1.8409729003906 1.8409729003906 0.391077935695648 0.391077727079391 0.391077727079391 0.391077935695648 1.8409730195999 1.8409729003906 1.8409730195999 1.8409729003906 0.391077876091003 0.391077876091003 0.391077727079391 0.391077935695648 1.8409730195999 1.8409729003906 1.8409729003906 1.8409730195999 0.391077786684036 0.391077786684036 0.391077905893326 0.391077786684036 1.8409729003906 1.8409729003906 1.8409729003906 1.8409729003906 0.391077667474747 0.391078054904938 0.391077816486359 0.391077816486359 0.829089879989624 1.6760257482529 1.9029610157013 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371F0783820400000000000000000000000000000000000000000000000000000000000001A00000000000800A0800202000000000000000000003000000000000000000000000000000200000000000004000000000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;octadecyl sulfate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;octadecyl sulfate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;octadecyl sulfate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;octadecyl sulfate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;stearyl sulfate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C18H38O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 NWZBFJYXRGSRGD-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 372.231025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C18H37NaO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 372.538749 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 74.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 372.231025 24 0 0 0 0 0 0 0 2 1