59986358 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 16 8 8 8 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 2 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 14 14 15 16 16 16 17 17 17 2 3 4 13 31 6 7 14 9 11 10 16 9 10 12 18 19 13 20 17 21 22 15 15 23 24 25 26 27 28 29 30 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 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 3.403 2.5369 2.903 3.903 6.001 6.001 6.895 7.801 6.895 7.801 5.135 8.6651 4.269 5.135 4.269 6.8834 9.5331 6.8878 8.3368 5.135 8.2648 9.0618 5.135 3.732 7.5034 6.8762 6.2635 9.841 10.0712 9.2252 2 -1.0843 -1.5843 -0.2183 -1.9503 0.4157 -0.5843 0.9504 -0.6051 -1.1189 0.4365 -1.0843 -1.1084 -0.5843 0.9157 0.4157 1.9503 -0.6118 -1.7389 0.7486 -1.7043 -1.5818 -1.5849 1.5357 0.7257 1.9575 2.5703 1.9431 -1.1499 -0.3038 -0.0736 -1.2743 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 8 8 11 13 14 6 7 14 9 11 10 9 10 13 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 357 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888180000880820228011108020002080000888070080C00ED000028000100000A000050000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-ethyl-5-methyl-naphthalene-2-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-ethyl-5-methyl-2-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-ethyl-5-methylnaphthalene-2-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-ethyl-5-methylnaphthalene-2-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-ethyl-5-methyl-naphthalene-2-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-ethyl-5-methyl-naphthalene-2-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14O3S/c1-3-10-6-9(2)13-5-4-12(17(14,15)16)8-11(13)7-10/h4-8H,3H2,1-2H3,(H,14,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VGFDWDIJAYFSHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.06636548 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC2=C(C=CC(=C2)S(=O)(=O)O)C(=C1)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC2=C(C=CC(=C2)S(=O)(=O)O)C(=C1)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 2021.05.07 250.06636548 17 0 0 0 0 0 0 0 1 -1