12776998 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 9 9 10 11 12 12 13 13 13 14 14 15 15 15 16 17 17 17 2 3 4 10 31 6 7 12 10 11 8 13 9 15 11 17 14 18 16 19 20 21 22 16 23 24 25 26 27 28 29 30 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 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 5.4804 5.4689 6.4804 4.4805 4.5981 4.5981 3.732 2.866 2.866 5.492 3.732 5.492 3.732 6.3981 2 6.3981 2 3.732 5.4848 4.352 3.732 3.112 6.9338 2.31 1.4631 1.69 6.9338 1.69 1.4631 2.31 6.0022 -1.3592 -2.3592 -1.3708 -1.3477 1.1754 0.1754 1.6754 1.1754 0.1754 -0.3593 -0.3246 1.71 2.6754 0.1545 1.6754 1.1962 -0.3246 -0.9446 2.33 2.6754 3.2954 2.6754 -0.1575 2.2123 1.9854 1.1384 1.5082 0.2123 -0.6346 -0.8616 -2.6754 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 8 9 10 12 14 6 7 12 10 11 8 9 11 14 16 16 0 Compound Canonicalized 5 2019.01.04 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888180000880820228011108020002080000888070080C00EC0000280001400008000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6,7-trimethylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6,7-trimethyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6,7-trimethylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6,7-trimethylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6,7-trimethylnaphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6,7-trimethylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14O3S/c1-8-7-12-11(10(3)9(8)2)5-4-6-13(12)17(14,15)16/h4-7H,1-3H3,(H,14,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 POTIZVPIWXPQCZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 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 CC1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1C)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