174260 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 16 8 8 8 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 2 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 16 2 3 4 7 28 6 7 10 11 12 13 9 10 15 11 16 17 18 14 19 14 20 21 22 23 24 25 26 27 1 2 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 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 5.4804 5.4689 6.4804 4.4805 4.5981 4.5981 5.492 2.866 2.866 3.732 3.732 5.492 6.3981 6.3981 2 2 3.732 3.732 5.4848 6.9338 6.9338 1.69 1.4631 2.31 2.31 1.4631 1.69 6.0022 -0.8766 -1.8765 -0.8881 -0.865 0.658 1.658 0.1234 0.658 1.658 0.158 2.158 2.1927 0.6372 1.6788 0.158 2.158 -0.462 2.778 2.8126 0.3251 1.9909 0.695 -0.152 -0.3789 2.695 2.468 1.6211 -2.1927 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 8 8 9 12 13 6 7 10 11 12 13 9 10 11 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 344 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200704200402000000888180000880820228011108020002080000888070080C00EC0000280001400008000050000280000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethylnaphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12O3S/c1-8-6-10-4-3-5-12(16(13,14)15)11(10)7-9(8)2/h3-7H,1-2H3,(H,13,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SIMLOJYCNCJIPF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.05071541 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)C(=CC=C2)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1C)C(=CC=C2)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.05071541 16 0 0 0 0 0 0 0 1 1