12932 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 16 16 16 15 8 8 8 8 7 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 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 40 41 42 37 38 39 34 35 36 31 32 33 21 43 22 44 23 45 23 46 47 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 3 4.732 3.732 4.732 4.732 5.732 4 2 3 3.866 3.866 5.5981 6.232 3 5.5981 6.4641 7.232 5.732 2.134 3.866 2.134 3.866 3 4.0781 4.4766 3.654 3.2554 5.5981 5.612 2.4631 5.1951 5.422 6.269 7.232 7.852 7.232 6.1541 7.001 6.7741 6.2181 5.5981 4.9781 1.597 4.403 1.597 4.403 3 -1.75 1.25 2.25 2.25 3.25 2.25 -1.75 -1.75 -0.75 -0.25 0.75 3.75 1.384 -2.75 4.75 3.25 1.384 0.5179 -3.25 -3.25 -4.25 -4.25 -4.75 -0.8326 -0.1423 1.3326 0.6423 3.13 1.384 -0.44 0.8279 -0.019 0.2079 0.764 1.384 2.004 2.7131 2.94 3.7869 4.75 5.37 4.75 -2.94 -2.94 -4.56 -4.56 -5.37 8 8 8 8 8 8 14 14 19 20 21 22 19 20 21 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0723802600000000000000000000000000000000000300000000000000000010000001E04104020000814E5D006B201804001128000204200704200102000000888980000880820228011108020002090000888070000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 N-(2-diisopropoxyphosphinothioylsulfanylethyl)benzenesulfonamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[2-[di(propan-2-yloxy)phosphinothioylthio]ethyl]benzenesulfonamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[2-(diisopropoxythiophosphorylthio)ethyl]benzenesulfonamide InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 RRNIZKPFKNDSRS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 4.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 397.060508 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C14H24NO4PS3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 397.513422 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 130 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 397.060508 23 0 0 0 0 0 0 0 1 1