70589936 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 16 8 8 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 2 -1 1 1 1 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 2 3 13 5 6 18 19 7 20 21 8 22 23 9 24 25 9 26 27 10 11 28 12 29 30 13 14 15 16 31 17 32 17 33 34 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 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 28 29 30 31 32 33 34 7.1962 8.0622 6.3301 2 2 2.866 2.866 3.732 3.732 4.5981 5.4641 6.3301 7.1962 6.3301 8.0622 7.1962 8.0622 1.788 1.3894 1.3894 1.788 3.2646 2.4675 2.4675 3.2646 4.3426 3.9441 4.5981 5.8626 5.0656 5.7932 8.5991 7.1962 8.5991 1.25 1.75 1.75 1.25 0.25 1.75 -0.25 1.25 0.25 -0.25 0.25 -0.25 0.25 -1.25 -0.25 -1.75 -1.25 1.8326 1.1423 0.3577 -0.3326 2.225 2.225 -0.7249 -0.7249 1.1423 1.8326 -0.87 0.7249 0.7249 -1.56 0.06 -2.37 -1.56 8 8 8 8 8 8 12 12 13 14 15 16 13 14 15 16 17 17 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 285 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 00000371E0703000400000000000000000000000000000000000306000000000000000010000001804000000000C008058003001800000028002204200604200402000000888180000880820228011108020002080000888070080800E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-cyclohexylideneethyl)benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-cyclohexylideneethyl)benzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-cyclohexylideneethyl)benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-cyclohexylideneethyl)benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-cyclohexylideneethyl)benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-cyclohexylideneethyl)benzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H18O2S/c15-17(16)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h4-5,8-10H,1-3,6-7,11H2,(H,15,16)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BHGYVYVLDLZNGJ-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.09492595 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H17O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(=CCC2=CC=CC=C2S(=O)[O-])CC1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(=CCC2=CC=CC=C2S(=O)[O-])CC1 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 2021.05.07 249.09492595 17 0 0 0 0 0 0 0 1 -1