58734679 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 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 2 -1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 2 3 4 9 7 9 12 8 10 12 13 14 21 15 16 22 11 11 17 18 23 24 25 26 27 28 29 30 31 32 33 34 35 19 36 20 37 20 38 39 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 34 35 36 37 38 39 4.5981 4.5981 3.5981 5.5981 3.732 4.5981 2.866 4.5981 4.5981 5.4641 5.4641 3.732 2 2.866 3.732 5.4641 6.358 6.358 7.2641 7.2641 2.866 4.5981 3.1951 2.31 1.4631 1.69 2.246 2.866 3.486 4.042 3.1951 3.422 5.7741 6.001 5.1541 6.3509 6.3509 7.7998 7.7998 -1.75 -2.75 -1.75 -1.75 -0.25 1.25 -0.75 2.25 -0.75 0.75 -0.25 0.75 -0.25 -1.75 2.75 2.75 1.2847 -0.7847 0.7708 -0.2708 -0.13 2.87 1.06 0.2869 0.06 -0.7869 -1.75 -2.37 -1.75 3.2869 3.06 2.2131 2.2131 3.06 3.2869 1.9046 -1.4046 1.0829 -0.5829 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 10 10 11 17 18 19 9 12 10 12 11 11 17 18 19 20 20 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 408 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000400000000000000000000000000000000000306000000000000000C15000001804000000000D008058003201C00000028002204200704200402000000888100000880820228011108020002080000888070080C00ED000028000140000A000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-diisopropylnaphthalene-1-sulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-di(propan-2-yl)-1-naphthalenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-di(propan-2-yl)naphthalene-1-sulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-di(propan-2-yl)naphthalene-1-sulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-di(propan-2-yl)naphthalene-1-sulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-diisopropylnaphthalene-1-sulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20O3S/c1-10(2)14-9-15(11(3)4)16(20(17,18)19)13-8-6-5-7-12(13)14/h5-11H,1-4H3,(H,17,18,19)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VYQXVUOBJOFDRA-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.10549064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H19O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC(=C(C2=CC=CC=C21)S(=O)(=O)[O-])C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC(=C(C2=CC=CC=C21)S(=O)(=O)[O-])C(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 2021.05.07 291.10549064 20 0 0 0 0 0 0 0 1 -1