44153187 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 39 40 41 42 43 44 45 46 16 16 8 8 8 8 8 8 8 8 7 6 6 6 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 2 2 3 3 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 24 24 25 25 26 27 28 29 30 31 5 7 8 26 6 9 10 27 22 43 23 44 45 46 16 17 34 14 18 22 15 19 23 20 24 21 25 18 28 19 29 32 33 26 35 27 36 30 31 28 37 29 38 30 31 39 40 41 42 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 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 36 37 38 39 40 41 42 43 44 45 46 3.403 13.9428 5.135 12.1876 2.5369 14.8126 2.903 3.903 14.4361 13.4495 8.6651 6.001 11.3332 6.001 11.3409 7.801 9.5331 6.895 10.4352 5.135 12.2108 5.135 12.1953 6.895 10.4511 4.269 13.0729 7.801 9.5411 4.269 13.0652 6.8878 10.4376 8.6628 5.135 12.2155 6.8878 10.4631 8.3368 9.0078 3.732 13.5997 4.5981 12.7222 2 15.3471 1.2376 1.197 -1.7624 -1.7895 1.7376 1.6903 0.3716 2.1037 0.3272 2.0669 -0.7865 -0.2624 -0.2829 0.7376 0.7171 -0.2832 -0.2898 -0.797 -0.8107 1.2376 1.2104 -0.7624 -0.7896 1.2723 1.2586 0.7376 0.7037 0.7585 0.7518 -0.2624 -0.2963 -1.417 -1.4307 -1.4065 1.8576 1.8304 1.8923 1.8785 1.0705 1.0679 -0.5724 -0.6104 -2.0724 -2.1037 1.4276 1.3762 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 23 24 25 26 27 14 18 22 15 19 23 20 24 21 25 18 28 19 29 26 27 30 31 28 29 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 781 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3C006000000000000000000000000000000000003060C1800000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C20040212200088818066C88082662C2919384700864D011C8D807B0C0B00E980001C4001800003000038800300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-6-[(8-hydroxy-6-sulfo-2-naphthyl)amino]naphthalene-2-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-6-[(8-hydroxy-6-sulfo-2-naphthalenyl)amino]-2-naphthalenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-6-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-6-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-6-[(8-oxidanyl-6-sulfo-naphthalen-2-yl)amino]naphthalene-2-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-6-[(8-hydroxy-6-sulfo-2-naphthyl)amino]naphthalene-2-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H15NO8S2/c22-19-9-15(30(24,25)26)5-11-1-3-13(7-17(11)19)21-14-4-2-12-6-16(31(27,28)29)10-20(23)18(12)8-14/h1-10,21-23H,(H,24,25,26)(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WGJDJIOVBVNPAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.02390878 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H15NO8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 178 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.02390878 31 0 0 0 0 0 0 0 1 -1