58716083 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 41 42 43 44 45 46 16 8 8 8 6 6 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 1 1 1 1 2 5 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 7 46 6 14 15 21 7 11 8 10 13 11 12 13 16 17 22 23 18 19 24 25 20 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 1 1 1 5 6 14 15 21 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 41 42 43 44 45 46 5.4641 5.4641 6.4641 4.4641 3.732 4.5981 5.4641 6.3301 5.4641 7.1962 4.5981 5.4641 6.3301 2.866 3.732 8.0622 7.1962 4.5981 6.3301 2 4.269 6.6592 4.0611 5.4641 6.8671 2.4675 3.2646 4.352 3.732 3.112 7.7522 8.5991 8.3722 7.8162 7.1962 6.5762 4.2881 4.0611 4.9081 6.0201 6.8671 6.6401 2.31 1.4631 1.69 6.001 1.595 2.595 1.595 1.595 0.595 0.095 0.595 0.095 -1.405 0.595 -0.905 -2.405 -0.905 0.095 1.595 0.095 1.595 -2.905 -2.905 0.595 0.905 0.905 -1.215 -3.025 -1.215 -0.3799 -0.3799 1.595 2.215 1.595 -0.4419 -0.215 0.6319 1.595 2.215 1.595 -2.3681 -3.215 -3.4419 -3.4419 -3.215 -2.3681 1.1319 0.905 0.0581 2.905 3 8 8 8 8 8 8 5 6 6 7 8 9 9 15 7 11 8 13 11 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 394 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000400000000000000000000000000000000000300000000000000000010000001804000800000D008058003201800000828002204200704200402000000088100000880820228011108020002080000888070080C00E90000200000400002000040000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-diisopropyl-6-sec-butyl-benzenesulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-4,6-di(propan-2-yl)benzenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-4,6-di(propan-2-yl)benzenesulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-4,6-di(propan-2-yl)benzenesulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-4,6-di(propan-2-yl)benzenesulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-diisopropyl-6-sec-butyl-besylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H26O3S/c1-7-12(6)15-9-13(10(2)3)8-14(11(4)5)16(15)20(17,18)19/h8-12H,7H2,1-6H3,(H,17,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HFMXTVNEKMXZCD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.16026586 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H26O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1=CC(=CC(=C1S(=O)(=O)O)C(C)C)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1=CC(=CC(=C1S(=O)(=O)O)C(C)C)C(C)C 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 2021.05.07 298.16026586 20 1 0 1 0 0 0 0 1 -1