19372492 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 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 2 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 2 3 4 8 40 6 7 11 8 12 9 13 10 10 14 15 16 21 22 17 23 24 18 25 26 19 27 20 28 29 30 31 32 33 34 35 36 37 20 38 39 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 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 40 4.5981 4.5981 3.5981 5.5981 3.732 3.732 4.5981 4.5981 5.4641 5.4641 2.866 2.866 4.5981 6.358 6.358 2.866 2 5.4641 7.2641 7.2641 2.2554 2.654 2.4675 3.2646 4.386 3.9875 6.3509 6.3509 3.486 2.866 2.246 2.31 1.4631 1.69 5.7741 6.001 5.1541 7.7998 7.7998 4.0611 -1.595 -2.595 -1.595 -1.595 0.905 -0.095 1.405 -0.595 0.905 -0.095 1.405 -0.595 2.405 1.4397 -0.6297 2.405 -0.095 2.905 0.9258 -0.1158 1.5127 0.8224 -1.07 -1.07 2.9876 2.2973 2.0596 -1.2496 2.405 3.025 2.405 0.4419 0.215 -0.6319 2.3681 3.215 3.4419 1.2379 -0.4279 -2.905 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 9 9 10 14 15 19 6 7 8 9 10 10 14 15 19 20 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 412 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 00000371E0783000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888100000880820228011108020002080000888070080C00ED000028000140000A000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-triethylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-triethyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-triethylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-triethylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-triethylnaphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-triethylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20O3S/c1-4-11-12(5-2)14-9-7-8-10-15(14)16(13(11)6-3)20(17,18)19/h7-10H,4-6H2,1-3H3,(H,17,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GEHMFBBVXDFUME-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.11331567 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C(=C(C2=CC=CC=C21)S(=O)(=O)O)CC)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C(=C(C2=CC=CC=C21)S(=O)(=O)O)CC)CC 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 2021.05.07 292.11331567 20 0 0 0 0 0 0 0 1 -1