70417591 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 9 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 2 3 13 5 6 9 10 7 18 19 11 20 21 8 22 23 11 12 24 25 26 27 28 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 2 1 1 1 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 4.5981 5.4641 4.5981 2.866 3.732 2 3.732 2.866 2.366 3.366 2 2.866 3.732 2 3.732 2 2.866 3.9441 4.3426 1.3894 1.788 4.3426 3.9441 1.8291 2.056 2.903 2.8291 3.676 3.903 1.4631 1.4631 4.269 1.4631 2.866 0.933 1.433 -0.067 -2.067 -1.567 -1.567 -0.567 -0.067 -2.933 -2.933 -0.567 0.933 1.433 1.433 2.433 2.433 2.933 -2.1496 -1.4593 -1.4593 -2.1496 -0.6746 0.0156 -2.623 -3.47 -3.243 -3.243 -3.47 -2.623 -0.257 1.123 2.743 2.743 3.553 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 2019.06.18 328 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 00000371E0703000400000000000000000000000000000000000304000000000000000010000001804000000000E008058003201800000028002204200604200402000000888180000880820228011108020002080000888070080C00F00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4,4-dimethylcyclohexen-1-yl)benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4,4-dimethyl-1-cyclohexenyl)benzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4,4-dimethylcyclohexen-1-yl)benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4,4-dimethylcyclohexen-1-yl)benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4,4-dimethylcyclohexen-1-yl)benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4,4-dimethylcyclohexen-1-yl)benzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H18O2S/c1-14(2)9-7-11(8-10-14)12-5-3-4-6-13(12)17(15)16/h3-7H,8-10H2,1-2H3,(H,15,16)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RHQSOZOSLCDWQE-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 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 CC1(CCC(=CC1)C2=CC=CC=C2S(=O)[O-])C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC(=CC1)C2=CC=CC=C2S(=O)[O-])C 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