60196429 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 6 7 7 7 8 10 10 10 11 11 11 12 13 13 13 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 3 4 9 49 8 10 12 9 11 12 8 9 14 16 18 19 24 20 21 25 26 14 15 17 27 22 23 28 17 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1 2 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 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 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 4.5981 4.5981 3.5981 5.5981 4.5981 3.732 5.4641 5.4641 4.5981 4.5981 2.866 3.732 7.2641 6.358 8.1282 6.358 7.2641 3.732 5.4641 2 2.866 8.9962 8.1244 4.5981 2.866 3.1951 6.3509 8.6639 6.3509 7.7998 4.042 3.1951 3.422 5.7741 6.001 5.1541 2.31 1.4631 1.69 2.246 2.866 3.486 9.3041 9.5343 8.6882 7.5044 8.122 8.7443 5.135 -1.595 -2.595 -1.595 -1.595 1.405 -0.095 -0.095 0.905 -0.595 2.405 -0.595 0.905 -0.1158 -0.6297 -0.6192 1.4397 0.9258 2.905 2.905 -0.095 -1.595 -0.1225 -1.6191 3.025 0.025 1.215 -1.2496 -0.9312 2.0596 1.2379 3.4419 3.215 2.3681 2.3681 3.215 3.4419 0.4419 0.215 -0.6319 -1.595 -2.215 -1.595 -0.6606 0.1854 0.4156 -1.6168 -2.2391 -1.6215 -2.905 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 7 8 13 13 16 8 12 9 12 8 9 14 16 14 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 489 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 00000371E0783000400000000000000000000000000000000000306000000000000000C15000001804000800000D008058003201C00000828002204200704200402000000888100000880820228011108020002080000888070080C00ED000028000140000A000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4,7-triisopropylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4,7-tri(propan-2-yl)-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4,7-tri(propan-2-yl)naphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4,7-tri(propan-2-yl)naphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4,7-tri(propan-2-yl)naphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4,7-triisopropylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H26O3S/c1-11(2)14-7-8-15-16(12(3)4)10-17(13(5)6)19(18(15)9-14)23(20,21)22/h7-13H,1-6H3,(H,20,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YYULUYUZVZOOKX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 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 CC(C)C1=CC2=C(C=C1)C(=CC(=C2S(=O)(=O)O)C(C)C)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC2=C(C=C1)C(=CC(=C2S(=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 2021.05.07 334.16026586 23 0 0 0 0 0 0 0 1 -1