19920780 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 16 8 8 8 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 2 5 5 5 6 6 7 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 2 3 4 7 34 6 7 10 11 12 8 9 13 11 14 15 19 20 21 16 22 23 17 24 18 25 26 27 28 29 30 31 18 32 33 1 2 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.5981 4.5981 3.5981 5.5981 3.732 3.732 4.5981 5.4641 5.4641 2.866 4.5981 2.866 6.358 6.358 2 2.866 7.2641 7.2641 2.4675 3.2646 4.5981 2.2554 2.654 6.3509 6.3509 2.31 1.4631 1.69 3.486 2.866 2.246 7.7998 7.7998 4.0611 -1.345 -2.345 -1.345 -1.345 0.155 1.155 -0.345 0.155 1.155 -0.345 1.655 1.655 -0.3797 1.6897 0.155 2.655 0.1342 1.1758 -0.8199 -0.8199 2.275 1.7627 1.0724 -0.9996 2.3096 0.6919 0.465 -0.3819 2.655 3.275 2.655 -0.1779 1.4879 -2.655 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 8 9 9 13 14 17 6 7 11 8 9 13 11 14 17 18 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 371 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 00000371E0703000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888100000880820228011108020002080000888070080C00EC0000280001400008000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-diethylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-diethyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-diethylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-diethylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-diethylnaphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-diethylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H16O3S/c1-3-10-9-11-7-5-6-8-13(11)14(12(10)4-2)18(15,16)17/h5-9H,3-4H2,1-2H3,(H,15,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZLFUXLIHMADVAL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.08201554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H16O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC2=CC=CC=C2C(=C1CC)S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC2=CC=CC=C2C(=C1CC)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 2021.05.07 264.08201554 18 0 0 0 0 0 0 0 1 -1