70411167 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 16 8 8 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 2 -1 1 1 1 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 2 3 10 5 8 9 15 6 16 17 7 18 19 10 11 20 21 22 23 24 25 12 13 26 14 27 14 28 29 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 6.3301 7.1962 5.4641 2.866 3.732 4.5981 5.4641 2 2.866 6.3301 5.4641 7.1962 6.3301 7.1962 2.866 3.3335 4.1306 4.9966 4.1996 1.69 1.4631 2.31 3.486 2.866 2.246 4.9272 7.7331 6.3301 7.7331 1.25 1.75 1.75 0.25 -0.25 0.25 -0.25 -0.25 1.25 0.25 -1.25 -0.25 -1.75 -1.25 -0.37 -0.7249 -0.7249 0.7249 0.7249 0.2869 -0.56 -0.7869 1.25 1.87 1.25 -1.56 0.06 -2.37 -1.56 8 8 8 8 8 8 7 7 10 11 12 13 10 11 12 13 14 14 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 186 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000400000000000000000000000000000000000300000000000000000010000001804000000000D008058003201800000028002204200604200402000000888180000880820228011108020002080000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isopentylbenzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbutyl)benzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbutyl)benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbutyl)benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methylbutyl)benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isoamylbenzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H16O2S/c1-9(2)7-8-10-5-3-4-6-11(10)14(12)13/h3-6,9H,7-8H2,1-2H3,(H,12,13)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VBMPDSUUGTYDIP-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 211.07927589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H15O2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 211.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCC1=CC=CC=C1S(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCC1=CC=CC=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 2021.05.07 211.07927589 14 0 0 0 0 0 0 0 1 -1