58734536 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 16 8 8 8 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 2 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 21 2 3 4 7 43 7 9 12 8 10 12 11 11 14 15 16 22 17 18 23 13 24 19 25 20 26 27 28 29 30 31 32 33 34 35 36 37 38 20 21 39 40 41 42 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 4.5981 4.5981 3.5981 5.5981 3.732 4.5981 4.5981 5.4641 2.866 4.5981 5.4641 3.732 6.358 6.358 2 2.866 3.732 5.4641 7.2641 7.2641 8.1282 2.866 4.5981 3.1951 6.3509 6.3509 2.31 1.4631 1.69 2.246 2.866 3.486 4.042 3.1951 3.422 5.7741 6.001 5.1541 7.7998 7.8161 8.6639 8.4403 5.135 -1.595 -2.595 -1.595 -1.595 -0.095 1.405 -0.595 0.905 -0.595 2.405 -0.095 0.905 -0.6297 1.4397 -0.095 -1.595 2.905 2.905 -0.1158 0.9258 -0.6192 0.025 3.025 1.215 -1.2496 2.0596 0.4419 0.215 -0.6319 -1.595 -2.215 -1.595 3.4419 3.215 2.3681 2.3681 3.215 3.4419 1.2379 -1.1549 -0.9312 -0.0834 -2.905 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 8 11 13 14 19 7 12 8 12 11 11 14 13 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 449 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 3 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-diisopropyl-7-methyl-naphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methyl-2,4-di(propan-2-yl)-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-diisopropyl-7-methyl-naphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H22O3S/c1-10(2)14-9-15(11(3)4)17(21(18,19)20)16-8-12(5)6-7-13(14)16/h6-11H,1-5H3,(H,18,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RDSAQHOOKOVKJA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.12896573 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H22O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=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 CC1=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 2021.05.07 306.12896573 21 0 0 0 0 0 0 0 1 -1