60196428 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 11 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 2 1 3 -1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 11 11 11 12 12 12 13 14 14 14 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 5 10 3 9 11 13 10 12 13 9 10 15 17 19 20 25 21 22 26 27 15 16 18 28 23 24 29 18 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1 2 2 1 7 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 5.4641 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 -1.5 -3 -2.5 -1.5 -1.5 1.5 0 -0 1 -0.5 2.5 -0.5 1 -0.0208 -0.5347 -0.5242 1.5347 1.0208 3 3 0 -1.5 -0.0275 -1.5241 3.12 0.12 1.31 -1.1546 -0.8362 2.1546 1.3329 3.5369 3.31 2.4631 2.4631 3.31 3.5369 0.5369 0.31 -0.5369 -1.5 -2.12 -1.5 -0.5656 0.2804 0.5106 -1.5218 -2.1441 -1.5265 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 8 9 14 14 17 9 13 10 13 9 10 15 17 15 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 495 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783020400000000000000000000000000000000000306000000000000000C15000001804000000000D008058003201C00000028002204200704200402000000888100000880820228011108020002080000888070080C00ED000028000140000A000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2,4,7-triisopropylnaphthalene-1-sulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2,4,7-tri(propan-2-yl)-1-naphthalenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2,4,7-tri(propan-2-yl)naphthalene-1-sulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2,4,7-tri(propan-2-yl)naphthalene-1-sulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2,4,7-tri(propan-2-yl)naphthalene-1-sulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2,4,7-triisopropylnaphthalene-1-sulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H26O3S.Na/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);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NHQVTOYJPBRYNG-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.14221011 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H25NaO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.5 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.[Na+] 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.[Na+] 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 2021.05.07 356.14221011 24 0 0 0 0 0 0 0 2 -1