70591729 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 16 8 8 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 2 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 2 3 6 31 5 6 7 9 16 17 10 8 18 11 13 12 19 11 20 21 14 15 22 23 24 25 26 27 28 29 30 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 6.3301 7.1962 5.4641 5.4641 4.5981 6.3301 5.4641 6.3301 3.732 7.1962 7.1962 2.866 6.3301 2 2.866 4.9966 4.1996 4.9272 3.732 7.7331 7.7331 5.7101 6.3301 6.9501 1.69 1.4631 2.31 3.486 2.866 2.246 7.1962 1.44 1.94 1.94 -0.06 0.44 0.44 -1.06 -1.56 -0.06 -0.06 -1.06 0.44 -2.56 -0.06 1.44 0.9149 0.9149 -1.37 -0.68 0.25 -1.37 -2.56 -3.18 -2.56 0.4769 -0.37 -0.5969 1.44 2.06 1.44 2.56 8 8 8 8 8 8 4 4 6 7 8 10 6 7 10 8 11 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 256 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200604200402000000888180000880820228011108020002080000888070080C00E10000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-(3-methylbut-2-enyl)benzenesulfinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O2S/c1-9(2)4-6-11-8-10(3)5-7-12(11)15(13)14/h4-5,7-8H,6H2,1-3H3,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WTPRIAHMKAHOPZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.08710092 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)S(=O)O)CC=C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)S(=O)O)CC=C(C)C 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 2021.05.07 224.08710092 15 0 0 0 0 0 0 0 1 -1