67454693 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 7 8 8 9 9 10 10 11 12 12 12 13 13 14 2 3 7 5 6 9 7 10 8 12 11 11 15 13 16 14 18 17 19 20 21 14 22 23 1 2 1 1 1 2 1 2 2 1 2 1 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 3.732 3.732 3.732 2.866 2.866 2 4.626 4.626 2 2.866 5.5321 5.5321 1.4631 4.6188 1.4631 4.6188 3.486 2.866 2.246 6.0678 6.0678 -1.75 -2.25 -2.25 0.75 -0.25 1.25 -0.75 0.75 1.2847 -0.7847 -0.25 2.25 0.7708 -0.2708 1.06 1.9046 -0.56 -1.4046 2.25 2.87 2.25 1.0829 -0.5829 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 6 7 8 9 10 13 5 6 9 7 10 8 11 11 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 00000371C0703000400000000000000000000000000000000000306000000000000000C15000001804000000000C008058003201C00000028002204200604200402000000888180000880820228011108020002080000888070080C00E90000280001400002000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methylnaphthalene-1-sulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-1-naphthalenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methylnaphthalene-1-sulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methylnaphthalene-1-sulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methylnaphthalene-1-sulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methylnaphthalene-1-sulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H10O2S/c1-8-6-7-11(14(12)13)10-5-3-2-4-9(8)10/h2-7H,1H3,(H,12,13)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JHJRQVIKMZEAHQ-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=CC=C(C2=CC=CC=C12)S(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C2=CC=CC=C12)S(=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