89826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 11 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 1 3 -1 1 1 1 1 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 3 4 5 8 7 8 11 12 9 13 14 15 16 10 17 18 19 20 21 1 2 2 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 1.7320508956909 0 0.866025447845459 1.2320508956909 2.2320508956909 3.4641017913818 4.3301272392273 2.5980763435364 5.1961522102356 6.0621776580811 3.0655736923218 3.8626298904419 4.7286558151245 3.9315991401672 2.1995482444763 2.9966044425964 4.7976236343384 5.5946803092956 6.3721780776978 6.5991134643555 5.7521777153015 0.866025388240814 0.866025388240814 0.366025388240814 1.7320507764816 0 0.866025388240814 1.3660254478455 1.3660254478455 0.866025388240814 1.3660254478455 0.391077816486359 0.391077816486359 1.8409729003906 1.8409729003906 1.8409729003906 1.8409729003906 0.391077905893326 0.391077786684036 0.829089641571045 1.676025390625 1.9029612541199 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 129 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C06030204000000000000000000000000000000000000000000000000000000000000018040000000008008440008200000000020000000000704000000000000000000000000000020000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;pentane-1-sulfonate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;1-pentanesulfonate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;pentane-1-sulfonate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;pentane-1-sulfonate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;pentane-1-sulfonate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 ROBLTDOHDSGGDT-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 174.032659 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C5H11NaO3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 174.193809 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCCCCS(=O)(=O)[O-].[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CCCCCS(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 65.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 174.032659 10 0 0 0 0 0 0 0 2 1