20479905 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 16 8 8 8 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 2 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 2 3 4 8 37 6 10 11 8 13 9 10 12 12 15 20 21 22 16 17 23 14 24 16 18 19 25 26 27 28 29 30 31 32 33 34 35 36 1 2 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 4.5981 4.5981 3.5981 5.5981 5.4641 5.4641 3.732 4.5981 2.866 4.5981 6.358 3.732 6.358 7.2641 2.866 7.2641 6.3465 8.1282 2 2.2554 2.654 4.5981 3.1951 6.3509 3.4766 3.0781 7.7998 6.9664 6.3393 5.7265 7.8161 8.6639 8.4403 2.31 1.4631 1.69 4.0611 -1.595 -2.595 -1.595 -1.595 0.905 -0.095 0.905 -0.595 1.405 1.405 1.4397 -0.095 -0.6297 -0.1158 2.405 0.9258 2.4396 -0.6192 2.905 1.5127 0.8224 2.025 -0.405 -1.2496 2.2973 2.9876 1.2379 2.4468 3.0596 2.4324 -1.1549 -0.9312 -0.0834 3.4419 3.215 2.3681 -2.905 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 7 8 11 13 14 6 10 11 8 13 10 12 12 16 14 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 398 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 00000371E0703000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000088180000880820228011108020002080000888070080C00EC0000280001400008000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethyl-3-propyl-naphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethyl-3-propyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethyl-3-propylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethyl-3-propylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethyl-3-propyl-naphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethyl-3-propyl-naphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H18O3S/c1-4-5-12-8-13-11(3)6-10(2)7-14(13)15(9-12)19(16,17)18/h6-9H,4-5H2,1-3H3,(H,16,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XGIIQLFUDDQCDH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.09766561 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H18O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC2=C(C=C(C=C2C(=C1)S(=O)(=O)O)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC2=C(C=C(C=C2C(=C1)S(=O)(=O)O)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 2021.05.07 278.09766561 19 0 0 0 0 0 0 0 1 -1