53428511 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 16 16 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 5 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 23 24 24 25 25 26 27 28 29 29 30 4 6 7 20 5 8 9 27 22 43 44 45 14 15 33 12 17 19 21 22 16 18 24 17 23 18 25 26 29 31 32 20 34 28 23 35 28 36 27 37 26 38 39 30 40 30 41 42 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 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 3.403 13.9273 5.135 2.5369 14.7895 2.903 3.903 14.434 13.4207 8.6651 6.001 6.001 11.3332 7.801 9.5331 11.3409 6.895 10.4352 5.135 4.269 6.895 5.135 7.801 12.1953 9.5411 10.4511 13.0652 4.269 12.2108 13.0729 6.8878 10.4376 8.6628 5.135 6.8878 8.3368 12.1906 9.0078 10.4631 3.732 12.2155 13.6122 4.5981 2 15.3288 1.2036 1.2442 -1.7964 1.7036 1.7509 0.3376 2.0697 0.3821 2.1064 1.2278 0.7036 -0.2964 0.7242 0.7245 0.7311 -0.2758 1.2383 1.2519 1.2036 0.7036 -0.831 -0.7964 -0.3172 1.2309 -0.3105 -0.8173 0.7375 -0.2964 -0.7691 -0.2624 1.8583 1.872 1.8478 1.8236 -1.451 -0.6292 1.8508 -0.6267 -1.4372 -0.6064 -1.3891 -0.5683 -2.1064 1.3936 1.445 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 12 12 13 13 13 14 14 15 15 16 16 19 20 21 22 24 25 27 29 12 17 19 21 22 16 18 24 17 23 18 25 26 29 20 28 23 28 27 26 30 30 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 819 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A38006000000000000000000000000000000000003060C1800000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C20040212200088818066C88082662C2919384700864D011C8D80790D0B30E980001C4001800003000038800300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-7-[(7-sulfo-2-naphthyl)amino]naphthalene-2-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-7-[(7-sulfo-2-naphthalenyl)amino]-2-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-7-[(7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-7-[(7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxidanyl-7-[(7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-7-[(7-sulfo-2-naphthyl)amino]naphthalene-2-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H15NO7S2/c22-20-11-18(30(26,27)28)10-14-8-16(4-6-19(14)20)21-15-3-1-12-2-5-17(29(23,24)25)9-13(12)7-15/h1-11,21-22H,(H,23,24,25)(H,26,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VTEKQLAGYWXKGR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.02899416 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H15NO7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.02899416 30 0 0 0 0 0 0 0 1 -1