23689980 1 2 3 4 5 6 7 8 9 16 11 8 8 8 6 1 1 1 2 1 4 -1 1 1 1 2 3 3 6 6 4 5 6 4 6 9 7 8 1 2 1 7 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 3.732 2 5.4641 2.866 3.732 4.5981 4.9966 4.1996 6.001 0.25 0.25 0.25 0.75 -0.75 0.75 1.225 1.225 0.56 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 46.1 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371000030204000000000000000000000000000000000000000000000000000000000000012040008000000000000028000000002020000000000600000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;hydroxymethanesulfinate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;hydroxymethanesulfinate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;hydroxymethanesulfinate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;oxidanylmethanesulfinate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;hydroxymethanesulfinate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/CH4O3S.Na/c2-1-5(3)4;/h2H,1H2,(H,3,4);/q;+1/p-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 XWGJFPHUCFXLBL-UHFFFAOYSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 117.970059 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 CH3NaO3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 118.087489 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(O)S(=O)[O-].[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(O)S(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 79.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 117.970059 6 0 0 0 0 0 0 0 2 1