57611439 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 50 51 52 16 8 8 8 6 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 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 2 3 4 20 52 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 18 21 41 42 16 43 17 22 19 20 19 44 45 23 46 47 48 24 49 24 50 51 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 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 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 50 51 52 3 3 2 4 9.1301 9.9942 8.2622 10.8621 7.3981 11.7262 6.5301 12.5942 5.666 13.4583 4.76 3.866 3.866 5.666 4.76 3 14.3262 3 2.134 2.134 8.7334 9.5305 10.3909 9.5938 8.6589 7.8618 10.4655 11.2625 7.0014 7.7984 12.1229 11.3259 6.9268 6.1298 12.1975 12.9945 13.855 13.0579 4.7528 6.2018 4.7528 14.0183 14.8644 14.6342 3 1.597 1.597 2.4631 -0.8704 -1.8704 -0.8704 -0.8704 1.6637 2.1671 2.1604 1.6704 1.6571 2.1738 2.1537 1.6771 1.6504 2.1804 2.1642 1.6296 0.6296 0.6088 0.0949 0.1296 1.6838 2.1296 0.6296 1.6296 1.1873 1.1903 2.6436 2.6405 2.6369 2.6338 1.1939 1.197 1.1806 1.1837 2.6502 2.6472 2.6302 2.6271 1.2006 1.2037 2.6569 2.6538 2.7842 0.2967 -0.525 1.1456 1.3758 2.2219 2.7496 0.3196 1.9396 -2.1804 8 8 8 8 8 8 8 8 8 8 8 13 13 15 16 16 17 17 18 20 22 23 15 18 16 17 22 19 20 19 23 24 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 440 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888180000880820228011108020002080000888070080C00EC0000280001400008000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-decylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-decyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-decylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-decylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-decylnaphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-decylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H28O3S/c1-2-3-4-5-6-7-8-9-11-17-14-15-19-18(16-17)12-10-13-20(19)24(21,22)23/h10,12-16H,2-9,11H2,1H3,(H,21,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SGKBZGDQDYXARF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.17591592 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H28O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCC1=CC2=C(C=C1)C(=CC=C2)S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCC1=CC2=C(C=C1)C(=CC=C2)S(=O)(=O)O 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 2021.05.07 348.17591592 24 0 0 0 0 0 0 0 1 -1