57184398 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 16 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 3 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 3 4 5 15 14 40 41 9 10 28 8 11 14 13 16 11 17 12 20 27 18 21 15 29 19 19 17 30 31 22 24 32 23 33 25 34 23 35 36 26 37 26 38 39 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 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 3.403 5.135 2.5369 2.903 3.903 8.6651 6.001 6.001 7.801 9.5331 6.895 10.3972 5.135 5.135 4.269 6.895 7.801 11.2651 4.269 9.5369 10.3771 11.269 10.4049 12.1732 11.2731 12.1772 6.8878 8.6628 5.135 6.8878 8.3368 3.732 9.0012 9.8354 11.8071 10.4073 12.7077 11.2683 12.7141 4.5981 2 1.3687 -1.6313 1.8687 0.5027 2.2348 -0.6554 -0.1313 0.8687 -0.1521 -0.1588 -0.6659 -0.6621 1.3687 -0.6313 0.8687 1.4034 0.8895 -0.1654 -0.1313 0.8412 -1.7035 0.8346 1.3379 -0.6758 -2.2348 -1.7174 -1.2859 -1.2754 1.9887 2.0233 1.2016 -0.4413 1.1533 -2.0052 1.1425 1.9579 -0.3617 -2.8547 -2.0274 -1.9413 1.5587 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 9 9 10 10 12 12 13 14 15 16 18 18 20 21 22 24 25 8 11 14 13 16 11 17 12 20 18 21 15 19 19 17 22 24 23 25 23 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 589 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A38004000000000000000000000000000000000003060C1800000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C20040212200088818066C88082662C2919384700864D011C8D807B0C0B00E980001C4001A00003000038800340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(1-naphthylamino)naphthalene-2-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(1-naphthalenylamino)-2-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(naphthalen-1-ylamino)naphthalene-2-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(naphthalen-1-ylamino)naphthalene-2-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(naphthalen-1-ylamino)-4-oxidanyl-naphthalene-2-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(1-naphthylamino)naphthalene-2-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H15NO4S/c22-20-12-16(26(23,24)25)10-14-8-9-15(11-18(14)20)21-19-7-3-5-13-4-1-2-6-17(13)19/h1-12,21-22H,(H,23,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OKRZIVVDNBSRQV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.07217913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H15NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=CC=C2NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=CC=C2NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.07217913 26 0 0 0 0 0 0 0 1 -1