109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 3 5 8 9 15 16 9 7 13 14 8 9 10 11 12 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 7 6 8 9 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3.403 6.8671 2.5369 6.001 3.403 5.135 5.135 4.269 6.001 5.672 4.6675 3.8705 4.5981 5.672 7.404 2 -0.095 -0.095 0.405 1.405 -1.095 -1.095 -0.095 0.405 0.405 -0.405 0.8799 0.8799 -1.405 -1.405 0.215 0.095 3 7 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 136 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180423800400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048008004002820800009008604000000000000000818000000200000000000040000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-3-sulfino-propanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-3-sulfinopropanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-3-sulfinopropanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-azanyl-3-sulfino-propanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-3-sulfino-propionic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 ADVPTQAUNPRNPO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -4.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 153.009579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C3H7NO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 153.15698 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(C(=O)O)N)S(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(C(=O)O)N)S(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 120 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 153.009579 9 1 0 1 0 0 0 0 1 1