106349 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 16 8 8 8 8 7 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 2 2 3 6 6 6 7 7 7 8 8 9 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 3 4 5 10 13 31 34 9 17 26 8 9 13 10 14 11 12 12 23 24 15 16 25 16 27 28 18 19 20 29 21 30 22 32 22 33 35 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 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 4.5981 6.3465 4.5981 3.5981 5.5981 4.5981 5.4641 5.4641 4.5981 4.5981 3.732 3.732 6.358 6.358 7.2641 7.2641 3.732 3.732 2.866 2.866 2 2 3.1951 3.1951 6.3509 5.135 7.7998 7.7998 4.269 2.866 6.8798 2.866 1.4631 4.0611 1.4631 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 -0.1758 0.8658 -2.155 -3.155 -1.655 -3.655 -2.155 -3.155 -0.465 1.155 1.9996 -1.965 -0.4879 1.1779 -3.465 -1.035 -2.0058 -4.275 -1.845 3.655 -3.465 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 17 17 18 19 20 21 8 9 13 10 14 11 12 12 15 16 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 469 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 00000371C07A38004000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C20040212200088818066C88082662C2919384700866D019C8D80790C0B00E800401C0001E000000080380003C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-anilino-5-hydroxy-naphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-anilino-5-hydroxy-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-anilino-5-hydroxynaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-anilino-5-hydroxynaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-oxidanyl-4-phenylazanyl-naphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-anilino-5-hydroxy-naphthalene-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO4S/c18-14-8-4-7-12-15(22(19,20)21)10-9-13(16(12)14)17-11-5-2-1-3-6-11/h1-10,17-18H,(H,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JJOWOYSYGITZPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.05652907 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=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 C1=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 2021.10.14 315.05652907 22 0 0 0 0 0 0 0 1 -1