71306981 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 16 8 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 1 1 1 1 1 1 2 -1 1 1 1 1 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 16 2 3 4 11 6 7 17 18 9 10 19 8 20 21 11 12 22 23 24 25 26 27 14 13 28 15 16 15 29 30 31 32 33 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 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 27 28 29 30 31 32 33 6.3301 6.3301 7.3301 5.3301 3.732 2.866 4.5981 5.4641 2 2.866 6.3301 5.4641 6.3301 7.1962 7.1962 6.3301 3.3335 4.1306 2.866 4.9966 4.1996 1.69 1.4631 2.31 3.486 2.866 2.246 4.9272 7.7331 7.7331 5.7101 6.3301 6.9501 1.5 2.5 1.5 1.5 0 0.5 0.5 0 0 1.5 0.5 -1 -1.5 -0 -1 -2.5 -0.4749 -0.4749 -0.12 0.9749 0.9749 0.5369 -0.31 -0.5369 1.5 2.12 1.5 -1.31 0.31 -1.31 -2.5 -3.12 -2.5 8 8 8 8 8 8 8 8 11 12 13 14 11 12 14 13 15 15 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 289 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 00000371E0703000400000000000000000000000000000000000300000000000000000010000001804000000000D008058003201800000028002204200704200402000000888180000880820228011108020002080000888070080C00E10000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isopentyl-4-methyl-benzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-(3-methylbutyl)benzenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-(3-methylbutyl)benzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-(3-methylbutyl)benzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-(3-methylbutyl)benzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isoamyl-4-methyl-besylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H18O3S/c1-9(2)4-6-11-8-10(3)5-7-12(11)16(13,14)15/h5,7-9H,4,6H2,1-3H3,(H,13,14,15)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KHEILVQCKYWJEW-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.08984057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H17O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)S(=O)(=O)[O-])CCC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)S(=O)(=O)[O-])CCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.08984057 16 0 0 0 0 0 0 0 1 -1