57351894 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 35 36 37 38 16 8 8 8 8 7 6 6 6 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 2 2 3 6 6 6 7 7 7 8 8 9 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 22 23 23 23 3 4 5 10 13 34 38 9 15 27 8 9 13 10 14 11 12 12 24 25 16 17 26 18 19 17 28 29 21 30 22 31 21 22 23 32 33 35 36 37 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 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 32 33 34 35 36 37 38 5.4641 7.2125 5.4641 4.4641 6.4641 5.4641 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 7.2241 7.2241 4.5981 8.1301 8.1301 4.5981 3.732 2.866 3.732 2.866 2 4.0611 4.0611 7.2169 6.001 8.6659 8.6659 5.135 3.732 3.732 2.3291 7.7458 1.69 1.4631 2.31 4.9272 2.345 -1.6896 3.345 2.345 2.345 -1.655 -0.155 0.845 -0.655 1.345 -0.155 0.845 -0.6897 1.3797 -2.155 -0.1758 0.8658 -3.155 -1.655 -3.155 -3.655 -2.155 -3.655 -0.465 1.155 1.9996 -1.965 -0.4879 1.1779 -3.465 -1.035 -4.275 -1.845 -2.0058 -3.1181 -3.965 -4.1919 3.655 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 9 10 11 13 14 15 15 16 18 19 20 20 8 9 13 10 14 11 12 12 16 17 18 19 17 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 495 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38004000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80032C7C2C00282800224424070C20040212200088818066C88082662C2919384700866D019C8D80790C0B00E880401C0001E000010080380003C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-4-(4-methylanilino)naphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-4-(4-methylanilino)-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-4-(4-methylanilino)naphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-4-(4-methylanilino)naphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-methylphenyl)amino]-5-oxidanyl-naphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-4-(p-toluidino)naphthalene-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H15NO4S/c1-11-5-7-12(8-6-11)18-14-9-10-16(23(20,21)22)13-3-2-4-15(19)17(13)14/h2-10,18-19H,1H3,(H,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DVEQDYXEDKPBNV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.07217913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.07217913 23 0 0 0 0 0 0 0 1 14