70590306 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 16 8 8 6 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 2 -1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 2 3 14 5 6 9 7 19 20 8 21 22 12 23 24 13 25 26 10 27 11 28 29 14 15 30 31 32 33 34 35 16 17 36 18 37 18 38 39 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 8.0622 8.9282 7.1962 4.5981 3.732 4.5981 2.866 3.732 5.4641 6.3301 7.1962 2 3.732 8.0622 7.1962 8.9282 8.0622 8.9282 3.3335 4.1306 5.2087 4.8101 3.2646 2.4675 3.1215 3.52 5.4641 6.7287 5.9316 1.69 1.4631 2.31 4.352 3.732 3.112 6.6592 9.4651 8.0622 9.4651 0.75 1.25 1.25 -0.25 -0.75 0.75 -0.25 1.25 -0.75 -0.25 -0.75 -0.75 2.25 -0.25 -1.75 -0.75 -2.25 -1.75 -1.225 -1.225 0.6423 1.3326 0.2249 0.2249 1.3577 0.6674 -1.37 0.2249 0.2249 -0.2131 -1.06 -1.2869 2.25 2.87 2.25 -2.06 -0.44 -2.87 -2.06 8 8 8 8 8 8 11 11 14 15 16 17 14 15 16 17 18 18 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 273 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200604200402000000888180000880820228011108020002080000888070080800E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22O2S/c1-3-7-13(8-4-2)11-12-14-9-5-6-10-15(14)18(16)17/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,16,17)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YZOSWZJAHSHJBH-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.12622608 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H21O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=CCC1=CC=CC=C1S(=O)[O-])CCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=CCC1=CC=CC=C1S(=O)[O-])CCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.12622608 18 0 0 0 0 0 0 0 1 -1