23282244 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 47 48 49 16 8 8 8 6 6 6 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 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 2 3 4 8 49 6 7 11 8 12 9 13 10 10 17 18 14 24 25 15 26 27 16 28 29 21 30 31 22 32 33 23 34 35 19 36 20 37 20 38 39 40 41 42 43 44 45 46 47 48 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 1 1 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5.4641 5.4641 4.4641 6.4641 4.5981 4.5981 5.4641 5.4641 6.3301 6.3301 3.732 3.732 5.4641 3.732 2.866 6.3301 7.2241 7.2241 8.1301 8.1301 2.866 2 6.3301 3.1215 3.52 3.3335 4.1306 5.252 4.8535 4.3426 3.9441 3.2646 2.4675 6.5422 6.9407 7.2169 7.2169 8.6659 8.6659 3.176 2.3291 2.556 1.69 1.4631 2.31 6.9501 6.3301 5.7101 4.9272 -2.095 -3.095 -2.095 -2.095 0.405 -0.595 0.905 -1.095 0.405 -0.595 0.905 -1.095 1.905 1.905 -0.595 2.405 0.9397 -1.1297 0.4258 -0.6158 2.405 -1.095 3.405 1.0127 0.3224 -1.57 -1.57 2.4876 1.7973 1.7973 2.4876 -0.1201 -0.1201 1.8224 2.5127 1.5596 -1.7496 0.7379 -0.9279 2.9419 2.715 1.8681 -0.5581 -1.405 -1.6319 3.405 4.025 3.405 -3.405 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 9 9 10 17 18 19 6 7 8 9 10 10 17 18 19 20 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 454 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 00000371E0783000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888100000880820228011108020002080000888070080C00ED000028000140000A000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-tripropylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-tripropyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-tripropylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-tripropylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-tripropylnaphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3,4-tripropylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H26O3S/c1-4-9-14-15(10-5-2)17(11-6-3)19(23(20,21)22)18-13-8-7-12-16(14)18/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,20,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QBVUJLCYWCECLY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.16026586 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H26O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C(=C(C2=CC=CC=C21)S(=O)(=O)O)CCC)CCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C(=C(C2=CC=CC=C21)S(=O)(=O)O)CCC)CCC 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 2021.05.07 334.16026586 23 0 0 0 0 0 0 0 1 -1