58817179 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 16 8 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 1 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 2 3 4 13 31 6 7 8 16 11 17 18 12 19 20 9 10 14 21 15 22 23 24 25 26 27 28 14 15 29 30 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 3 3 4 2 3 2.134 3.866 3 3.866 2.134 2.134 3.866 3 3.866 2.134 3 1.9219 1.5234 4.4766 4.0781 4.403 1.597 1.514 2.134 2.754 3.246 3.866 4.486 4.403 1.597 3.5369 2.095 3.095 2.095 2.095 -1.905 -2.405 -2.405 -0.905 -0.405 -0.405 -3.405 -3.405 1.095 0.595 0.595 -2.525 -1.8224 -2.5127 -2.5127 -1.8224 -0.715 -0.715 -3.405 -4.025 -3.405 -3.405 -4.025 -3.405 0.905 0.905 3.405 8 8 8 8 8 8 8 8 9 10 13 13 9 10 14 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000400000000000000000000000000000000000300000000000000000010000001804000800000D008058003201800000828002204200704200402000000888180000880820228011108020002080000888070080C00E90000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-ethylpropyl)benzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pentan-3-ylbenzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pentan-3-ylbenzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pentan-3-ylbenzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pentan-3-ylbenzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-ethylpropyl)besylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H16O3S/c1-3-9(4-2)10-5-7-11(8-6-10)15(12,13)14/h5-9H,3-4H2,1-2H3,(H,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LZNNAMNPSXBDOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.08201554 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H16O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)C1=CC=C(C=C1)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)C1=CC=C(C=C1)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.08201554 15 0 0 0 0 0 0 0 1 -1