60093715 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 35 36 37 38 39 40 16 8 8 8 6 6 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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 2 3 4 18 40 6 7 9 19 8 20 21 10 22 23 11 24 25 12 13 14 26 27 15 28 29 16 30 17 31 32 33 34 35 36 37 18 38 18 39 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 5 6 7 9 19 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 35 36 37 38 39 40 3.732 3.732 4.732 2.732 3.732 2.866 4.5981 2.866 3.732 4.5981 2 2.866 4.5981 5.4641 2 2.866 4.5981 3.732 3.732 2.654 2.2554 5.2087 4.8101 3.0781 3.4766 3.9875 4.386 1.788 1.3894 2.3291 5.135 5.1541 6.001 5.7741 1.38 2 2.62 2.3291 5.135 4.269 2.845 3.845 2.845 2.845 -1.155 -1.655 -1.655 -2.655 -0.155 -2.655 -3.155 0.345 0.345 -3.155 -4.155 1.345 1.345 1.845 -1.775 -1.0724 -1.7627 -1.7627 -1.0724 -3.2376 -2.5473 -2.5473 -3.2376 -2.5724 -3.2627 0.035 0.035 -3.6919 -3.465 -2.6181 -4.155 -4.775 -4.155 1.655 1.655 4.155 3 8 8 8 8 8 8 5 9 9 12 13 16 17 7 12 13 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 310 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 7 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-propylpentyl)benzenesulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-4-ylbenzenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-4-ylbenzenesulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-4-ylbenzenesulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-octan-4-ylbenzenesulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-propylpentyl)besylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H22O3S/c1-3-5-7-12(6-4-2)13-8-10-14(11-9-13)18(15,16)17/h8-12H,3-7H2,1-2H3,(H,15,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WXNKHNPFIJXFLY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.12896573 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H22O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.39 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CCC)C1=CC=C(C=C1)S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CCC)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 2021.05.07 270.12896573 18 1 0 1 0 0 0 0 1 -1