70342396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 -1 1 1 1 4 4 4 5 5 6 6 6 7 8 9 10 10 11 11 12 12 12 13 13 14 2 3 7 5 8 10 9 11 7 8 12 9 15 16 13 17 14 18 19 20 21 14 22 23 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 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 2.866 2.866 2 5.4641 5.4641 3.732 3.732 4.5981 4.5981 6.358 6.358 2.866 7.2641 7.2641 4.5981 4.5981 6.3509 6.3509 3.176 2.3291 2.556 7.7998 7.7998 -0.5173 -1.5173 -0.0173 0.9827 -0.0173 0.9827 -0.0173 1.4827 -0.5173 1.5173 -0.552 1.4827 1.0035 -0.0381 2.1027 -1.1373 2.1373 -1.172 2.0196 1.7927 0.9457 1.3156 -0.3502 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 6 6 7 10 11 13 5 8 10 9 11 7 8 9 13 14 14 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 224 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-methylnaphthalene-2-sulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-naphthalenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylnaphthalene-2-sulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylnaphthalene-2-sulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylnaphthalene-2-sulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylnaphthalene-2-sulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H10O2S/c1-8-6-9-4-2-3-5-10(9)7-11(8)14(12)13/h2-7H,1H3,(H,12,13)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NSSLVYDTYGTPSY-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.03232570 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H9O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=CC=CC=C2C=C1S(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=CC=CC=C2C=C1S(=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 2021.05.07 205.03232570 14 0 0 0 0 0 0 0 1 -1