67563039 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 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 2 -1 1 1 1 4 4 4 5 5 6 6 7 7 7 8 9 10 11 11 12 12 13 14 14 14 15 15 15 2 3 9 5 6 8 10 11 12 14 8 9 15 16 10 17 13 18 13 19 20 21 22 23 24 25 26 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 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 2.866 2.866 2 5.4641 5.4641 6.358 3.732 4.5981 3.732 4.5981 6.358 7.2641 7.2641 6.3465 2.866 4.5981 4.5981 6.3509 7.7998 7.7998 5.7265 6.3393 6.9664 2.556 2.3291 3.176 1.0173 2.0173 0.5173 -0.4827 0.5173 -1.0174 -0.4827 -0.9827 0.5173 1.0173 1.052 -0.5035 0.5381 -2.0173 -0.9827 -1.6027 1.6373 1.6719 -0.8156 0.8502 -2.0101 -2.6373 -2.0245 -0.4458 -1.2927 -1.5196 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 6 7 7 9 11 12 5 6 8 10 11 12 8 9 10 13 13 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 249 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000400000000000000000000000000000000000306000000000000000C15000001804000000000C008058003201C00000028002204200604200402000000888180000880820228011108020002080000888070080C00ED000028000140000A000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5-dimethylnaphthalene-2-sulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5-dimethyl-2-naphthalenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5-dimethylnaphthalene-2-sulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5-dimethylnaphthalene-2-sulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5-dimethylnaphthalene-2-sulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5-dimethylnaphthalene-2-sulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12O2S/c1-8-4-3-5-10-7-12(15(13)14)9(2)6-11(8)10/h3-7H,1-2H3,(H,13,14)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FQARPKCYBPYKNT-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.04797576 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H11O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C2C=C(C(=CC2=CC=C1)S(=O)[O-])C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C2C=C(C(=CC2=CC=C1)S(=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 2021.05.07 219.04797576 15 0 0 0 0 0 0 0 1 -1