33512 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 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 1 1 1 5 5 5 5 6 6 6 7 8 8 8 9 10 10 11 12 12 12 13 13 13 2 3 4 7 23 24 25 26 7 9 12 10 9 11 13 14 11 15 16 17 18 19 20 21 22 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 5.3429 5.3429 6.3429 4.3429 0.5369 4.4768 5.3429 5.3429 4.4768 6.2089 6.2089 3.6108 5.3429 3.9399 6.7458 6.7458 3.9208 3.0739 3.3008 4.7229 5.3429 5.9629 1.0739 0 0.2269 0.8469 4.62 5.62 4.62 4.62 2.81 3.12 3.62 1.62 2.12 3.12 2.12 3.62 0.62 1.81 3.43 1.81 4.1569 3.93 3.0831 0.62 0 0.62 3.12 2.5 3.3469 2.2731 8 8 8 8 8 8 6 6 7 8 8 10 7 9 10 9 11 11 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 226 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0723000400000000000000000000000000000000000300000000000000000010000001804100000000C008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080400E10000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 ammonium;2,4-dimethylbenzenesulfonate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 ammonium;2,4-dimethylbenzenesulfonate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 azanium;2,4-dimethylbenzenesulfonate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 azanium;2,4-dimethylbenzenesulfonate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 ammonium;2,4-dimethylbesylate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C8H10O3S.H3N/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 FGTOZJXFOAPXMR-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 203.061614 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H13NO3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 203.25872 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.[NH4+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.[NH4+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 66.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 203.061614 13 0 0 0 0 0 0 0 2 1