70591768 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 6 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 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 2 3 11 5 8 10 17 6 18 19 7 20 21 9 22 23 9 24 12 11 13 14 25 26 27 15 28 16 29 16 30 31 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 4 5 8 10 17 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 2.866 2 2.866 4.5981 5.4641 5.4641 4.5981 3.732 3.732 4.5981 3.732 2.866 5.4641 3.732 5.4641 4.5981 5.135 5.6762 6.0747 6.0747 5.6762 4.9966 4.1996 3.1951 3.176 2.3291 2.556 6.001 3.1951 6.001 4.5981 -0.5 -1 0.5 0.5 1 2 2.5 1 2 -0.5 -1 2.5 -1 -2 -2 -2.5 0.19 0.4174 1.1077 1.8923 2.5826 2.975 2.975 0.69 3.0369 2.81 1.9631 -0.69 -2.31 -2.31 -3.12 3 8 8 8 8 8 8 4 10 10 11 13 14 15 10 11 13 14 15 16 16 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 293 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000400000000000000000000000000000000000304000000000000000010000001804000000000D008058003201800000028002204200604200402000000888180000880820228011108020002080000888070080C00E80000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylcyclohex-2-en-1-yl)benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methyl-1-cyclohex-2-enyl)benzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylcyclohex-2-en-1-yl)benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylcyclohex-2-en-1-yl)benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylcyclohex-2-en-1-yl)benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylcyclohex-2-en-1-yl)benzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O2S/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)16(14)15/h2-3,7-9,11H,4-6H2,1H3,(H,14,15)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RQIRXAIDWTVTCO-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.07927589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H15O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(CCC1)C2=CC=CC=C2S(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(CCC1)C2=CC=CC=C2S(=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 2021.05.07 235.07927589 16 1 0 1 0 0 0 0 1 -1