59692258 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 7 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 16 16 2 3 4 8 28 6 8 9 7 12 11 15 13 10 17 11 16 18 14 19 14 20 21 22 23 24 25 26 27 1 2 2 1 1 1 1 2 2 1 1 1 2 1 1 2 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 3 3 2 4 3.866 3.866 4.76 3 4.76 5.666 5.666 3 2.134 2.134 4.7484 6.5301 4.7528 6.2018 3 1.597 1.597 5.3684 4.7412 4.1284 6.2181 7.0659 6.8422 2.4631 -1.3623 -2.3623 -1.3623 -1.3623 0.1377 1.1377 1.6724 -0.3623 -0.397 0.1169 1.1585 1.6377 0.1377 1.1377 2.6723 -0.3864 -1.0169 1.4706 2.2577 -0.1723 1.4477 2.6795 3.2923 2.6651 -0.9222 -0.6985 0.1493 -2.6723 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 8 9 10 12 13 6 8 9 7 12 11 13 10 11 14 14 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 344 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 5,7-dimethylnaphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethyl-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethylnaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethylnaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethylnaphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7-dimethylnaphthalene-1-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12O3S/c1-8-6-9(2)10-4-3-5-12(11(10)7-8)16(13,14)15/h3-7H,1-2H3,(H,13,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UVHDNZRWDKBSDC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.05071541 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C2C=CC=C(C2=C1)S(=O)(=O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C2C=CC=C(C2=C1)S(=O)(=O)O)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 2021.05.07 236.05071541 16 0 0 0 0 0 0 0 1 -1