58844056 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 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 2 -1 1 1 1 1 5 5 5 6 6 6 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 2 3 4 7 7 8 9 7 10 12 14 15 22 11 16 17 18 23 12 13 24 19 21 25 26 27 28 29 30 20 31 32 33 34 35 36 37 20 38 39 40 41 42 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2.866 2 2.366 3.366 4.5981 3.732 3.732 4.5981 5.4641 2.866 5.4641 4.5981 6.358 5.4641 3.732 6.358 2.866 2 7.2641 7.2641 6.3465 4.5981 2.866 4.5981 5.1541 6.001 5.7741 3.422 3.1951 4.042 6.3509 3.486 2.866 2.246 1.69 1.4631 2.31 7.7998 7.7998 6.9664 6.3393 5.7265 -0.7673 -1.2673 0.0987 -1.6333 -0.7673 0.7327 -0.2673 -1.7673 -0.2673 1.2327 0.7327 1.2327 1.2674 -2.2673 -2.2673 -0.802 2.2327 0.7327 0.7535 -0.2881 2.2673 -2.3873 0.6127 1.8527 -2.8042 -2.5773 -1.7304 -1.7304 -2.5773 -2.8042 -1.4219 2.2327 2.8527 2.2327 1.2696 0.4227 0.1958 1.0656 -0.6002 2.2745 2.8873 2.2601 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 11 11 13 16 19 7 9 7 12 11 16 12 13 19 20 20 -1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 436 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000400000000000000000000000000000000000306000000000000000C15000001804000000000D008058003201C00000028002204200704200402000000888100000880820228011108020002080000888070080C00ED000028000140000A000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-diisopropyl-5-methyl-naphthalene-2-sulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-1,3-di(propan-2-yl)-2-naphthalenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-1,3-di(propan-2-yl)naphthalene-2-sulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-1,3-di(propan-2-yl)naphthalene-2-sulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-1,3-di(propan-2-yl)naphthalene-2-sulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-diisopropyl-5-methyl-naphthalene-2-sulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H22O3S/c1-10(2)14-9-15-12(5)7-6-8-13(15)16(11(3)4)17(14)21(18,19)20/h6-11H,1-5H3,(H,18,19,20)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MPLCRQFASZTUBH-UHFFFAOYSA-M 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 2021.05.07 305.12114070 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H21O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C2C=C(C(=C(C2=CC=C1)C(C)C)S(=O)(=O)[O-])C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C2C=C(C(=C(C2=CC=C1)C(C)C)S(=O)(=O)[O-])C(C)C 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 2021.05.07 305.12114070 21 0 0 0 0 0 0 0 1 -1