68877348 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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 2 3 9 5 7 8 15 6 11 9 10 16 17 18 19 20 21 12 13 22 23 24 14 25 14 26 27 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 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 2.866 2 2.866 5.4641 4.5981 4.5981 5.4641 6.3301 3.732 5.4641 3.732 3.732 5.4641 4.5981 5.4641 6.0841 5.4641 4.8441 6.0201 6.8671 6.6401 6.001 3.732 3.1951 3.1951 6.001 4.5981 -0.25 -0.75 0.75 1.25 0.75 -0.25 2.25 0.75 -0.75 -0.75 1.25 -1.75 -1.75 -2.25 0.63 2.25 2.87 2.25 0.2131 0.44 1.2869 -0.44 1.87 0.94 -2.06 -2.06 -2.87 8 8 8 8 8 8 6 6 9 10 12 13 9 10 12 13 14 14 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 230 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000400000000000000000000000000000000000300000000000000000010000001804000000000D008058003201800000028002204200604200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methyl-1-methylene-propyl)benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-1-en-2-yl)benzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-1-en-2-yl)benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-1-en-2-yl)benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbut-1-en-2-yl)benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-isopropylvinyl)benzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H14O2S/c1-8(2)9(3)10-6-4-5-7-11(10)14(12)13/h4-8H,3H2,1-2H3,(H,12,13)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SMPDWVYBKRBPPR-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 209.06362583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H13O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 209.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=C)C1=CC=CC=C1S(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=C)C1=CC=CC=C1S(=O)[O-] 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 2021.05.07 209.06362583 14 0 0 0 0 0 0 0 1 -1