70592037 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 41 42 16 8 8 6 6 6 6 6 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 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 2 3 10 42 6 7 25 26 7 8 9 10 11 27 12 14 13 15 16 17 28 19 29 20 30 21 31 22 32 18 33 18 34 35 23 36 24 37 23 38 24 39 40 41 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 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 32 33 34 35 36 37 38 39 40 41 42 8.0622 8.9282 7.1962 6.3301 4.5981 7.1962 5.4641 3.732 4.5981 8.0622 7.1962 2.866 5.4641 3.732 3.732 8.9282 8.0622 8.9282 2 5.4641 2.866 3.732 2 4.5981 6.7287 5.9316 5.4641 6.6592 2.866 6.001 4.269 3.1951 9.4651 8.0622 9.4651 1.4631 6.001 2.866 3.1951 1.4631 4.5981 8.9282 0.5 1 1 -0.5 -0.5 -1 -1 -1 0.5 -0.5 -2 -0.5 1 -2 1 -1 -2.5 -2 -1 2 -2.5 2 -2 2.5 -0.0251 -0.0251 -1.62 -2.31 0.12 0.69 -2.31 0.69 -0.69 -3.12 -2.31 -0.69 2.31 -3.12 2.31 -2.31 3.12 1.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 9 10 11 12 13 14 15 16 17 19 20 21 22 10 11 12 14 13 15 16 17 19 20 21 22 18 18 23 24 23 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 413 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07830004000000000000000000000000000000000003060C0000000000000015000001804000800000C008058003001800000828002204200604200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-diphenylallyl)benzenesulfinic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-diphenylprop-2-enyl)benzenesulfinic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-diphenylprop-2-enyl)benzenesulfinic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-diphenylprop-2-enyl)benzenesulfinic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-diphenylprop-2-enyl)benzenesulfinic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,3-diphenylallyl)benzenesulfinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H18O2S/c22-24(23)21-14-8-7-13-19(21)15-16-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16H,15H2,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LZTCCFSOQNZHRC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.10275099 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H18O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(=CCC2=CC=CC=C2S(=O)O)C3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(=CCC2=CC=CC=C2S(=O)O)C3=CC=CC=C3 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 2021.05.07 334.10275099 24 0 0 0 0 0 0 0 1 -1