58881380 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 34 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 1 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 2 3 4 14 34 6 8 9 17 7 18 19 10 11 20 12 13 21 22 23 24 25 26 27 28 29 15 30 16 31 15 16 32 33 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 5 6 8 9 17 3 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 34 3.732 3.732 4.732 2.732 3.732 2.866 2.866 3.732 4.5981 2 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.654 2.2554 2.866 4.2881 5.135 4.9081 1.69 1.4631 2.31 3.422 4.269 4.042 2.3291 5.135 2.3291 5.135 4.269 2.345 3.345 2.345 2.345 -1.655 -2.155 -3.155 -0.655 -2.155 -3.655 -3.655 -0.155 -0.155 1.345 0.845 0.845 -2.275 -1.5724 -2.2627 -3.775 -2.6919 -2.465 -1.6181 -3.1181 -3.965 -4.1919 -4.1919 -3.965 -3.1181 -0.465 -0.465 1.155 1.155 3.655 3 8 8 8 8 8 8 5 8 8 12 13 14 14 9 12 13 15 16 15 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 295 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000400000000000000000000000000000000000300000000000000000010000001804000800000D008058003201800000828002204200704200402000000888180000880820228011108020002080000888070080C00E90000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1,3-dimethylbutyl)benzenesulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methylpentan-2-yl)benzenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methylpentan-2-yl)benzenesulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methylpentan-2-yl)benzenesulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methylpentan-2-yl)benzenesulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1,3-dimethylbutyl)besylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H18O3S/c1-9(2)8-10(3)11-4-6-12(7-5-11)16(13,14)15/h4-7,9-10H,8H2,1-3H3,(H,13,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OBNHHFKUOFHYPB-UHFFFAOYSA-N 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 2021.05.07 242.09766561 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H18O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C)C1=CC=C(C=C1)S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C)C1=CC=C(C=C1)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.09766561 16 1 0 1 0 0 0 0 1 -1