69890364 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 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 4 5 5 6 6 6 7 7 7 7 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 2 3 12 5 6 20 21 8 11 10 22 23 8 9 24 25 26 12 14 13 27 28 29 30 15 17 18 16 31 19 32 19 33 34 35 36 37 38 39 40 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 4 11 8 7 26 3 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 9.7942 10.6603 8.9282 5.4641 6.3301 4.5981 8.0622 7.1962 8.9282 3.732 6.3301 9.7942 2.866 8.9282 10.6603 9.7942 2 2.866 10.6603 5.0656 5.8626 4.9966 4.1996 8.4607 7.6636 7.1962 3.732 6.9501 6.3301 5.7101 8.3913 11.1972 9.7942 1.69 1.4631 2.31 3.486 2.866 2.246 11.1972 1.25 1.75 1.75 -0.25 0.25 0.25 0.25 -0.25 -0.25 -0.25 1.25 0.25 0.25 -1.25 -0.25 -1.75 -0.25 1.25 -1.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.87 -0.87 1.25 1.87 1.25 -1.56 0.06 -2.37 0.2869 -0.56 -0.7869 1.25 1.87 1.25 -1.56 1 8 8 8 8 8 8 5 9 9 12 14 15 16 8 12 14 15 16 19 19 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 348 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000400000000000000000000000000000000000300000000000000000010000001804000000000C008058003201800000028002204200604200402000000888180000880820228011108020002080000888070080800E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,7-dimethylocta-2,6-dienyl)benzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H22O2S/c1-13(2)7-6-8-14(3)11-12-15-9-4-5-10-16(15)19(17)18/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,17,18)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JRPLXFJLQYAASN-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 2021.05.07 277.12622608 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCCC(=CCC1=CC=CC=C1S(=O)[O-])C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCCC(=CCC1=CC=CC=C1S(=O)[O-])C)C 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 2021.05.07 277.12622608 19 0 0 0 1 0 1 0 1 -1