219926 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 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 3 4 5 9 13 31 32 10 17 28 8 9 12 11 13 15 11 14 23 14 24 16 25 16 26 27 18 19 20 29 21 30 22 33 22 34 35 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 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 3 3 3 2 4 6.5301 3.866 3.866 3 5.666 4.76 4.76 3 5.666 2.134 2.134 7.3981 7.4019 8.2622 8.2699 9.1301 9.134 4.7528 4.7528 6.2018 1.597 1.597 6.5277 6.8662 8.2598 2.4631 2.4631 8.2723 9.6658 9.6721 -1.5 2.5 -2.5 -1.5 -1.5 1.5241 -0 1 -0.5 1.0208 1.5347 -0.5347 1.5 -0.0208 0 1 1.0275 0.0275 1.5308 -0.4692 1.0342 0.0342 2.1546 -1.1546 -0.3329 -0.31 1.31 2.1441 -0.2846 2.1508 2.81 -2.81 -1.0892 1.3462 -0.2738 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 9 10 10 12 13 15 17 17 18 19 20 21 8 9 12 11 13 15 11 14 14 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 00000371C07A38004000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C20040212200088818066C88082662C2919384700864D011C8D807B0C0B00E888001C0001C00001100038000380000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-anilino-4-hydroxy-naphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-anilino-4-hydroxy-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-anilino-4-hydroxynaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-anilino-4-hydroxynaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-6-phenylazanyl-naphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-anilino-4-hydroxy-naphthalene-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO4S/c18-15-8-9-16(22(19,20)21)13-7-6-12(10-14(13)15)17-11-4-2-1-3-5-11/h1-10,17-18H,(H,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AXBQRFCKHZGXSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 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=CC3=C(C=CC(=C3C=C2)S(=O)(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=CC3=C(C=CC(=C3C=C2)S(=O)(=O)O)O 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