70590307 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 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 1 1 1 1 2 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 40 5 6 9 7 19 20 8 21 22 12 24 25 13 26 27 10 23 11 28 29 14 15 30 31 32 33 34 35 16 17 36 18 37 18 38 39 1 2 1 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 40 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 5.4641 3.2646 2.4675 3.1215 3.52 6.7287 5.9316 1.69 1.4631 2.31 4.352 3.732 3.112 6.6592 9.4651 8.0622 9.4651 8.9282 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 -1.37 0.2249 0.2249 1.3577 0.6674 0.2249 0.2249 -0.2131 -1.06 -1.2869 2.25 2.87 2.25 -2.06 -0.44 -2.87 -2.06 1.87 8 8 8 8 8 8 11 11 14 15 16 17 14 15 16 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 278 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200604200402000000888180000880820228011108020002080000888070080800E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-propylhex-2-enyl)benzenesulfinic acid 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) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YZOSWZJAHSHJBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.13405111 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H22O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.4 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 56.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.13405111 18 0 0 0 0 0 0 0 1 -1