17781175 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 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 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 14 15 15 16 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 4 6 7 16 5 8 9 22 17 37 38 39 13 20 31 12 14 17 15 18 14 19 27 16 28 21 21 19 29 30 22 23 32 24 25 33 26 34 26 35 36 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 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 3.403 10.3933 5.135 2.5369 10.3895 2.903 3.903 11.3933 9.3933 8.6651 6.001 6.001 7.801 6.895 5.135 4.269 5.135 6.895 7.801 9.5331 4.269 10.3972 9.5369 11.2651 10.4049 11.269 6.8878 5.135 6.8878 8.3368 8.6628 3.732 9.0012 11.8009 10.4073 11.8071 4.5981 2 10.9252 1.7384 -1.2924 -1.2616 2.2384 -2.2924 0.8724 2.6044 -1.2962 -1.2885 -0.2857 0.2384 1.2384 0.2176 -0.2962 1.7384 1.2384 -0.2616 1.7731 1.2592 0.2109 0.2384 -0.2924 1.2109 0.2043 1.7076 1.2042 -0.9162 2.3584 2.393 1.5713 -0.9057 -0.0716 1.523 -0.1078 2.3276 1.5122 -1.5716 1.9284 -2.6044 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 12 12 13 13 15 16 17 18 20 20 22 23 24 25 12 14 17 15 18 14 19 16 21 21 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 697 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 00000371C07A38006000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C2004021220008881C066C88082662C2919384700864D011C8D807B0C0B00E980001C4001801003000038800300200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(2-sulfoanilino)naphthalene-2-sulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(2-sulfoanilino)-2-naphthalenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(2-sulfoanilino)naphthalene-2-sulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(2-sulfoanilino)naphthalene-2-sulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxidanyl-6-[(2-sulfophenyl)amino]naphthalene-2-sulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6-(2-sulfoanilino)naphthalene-2-sulfonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13NO7S2/c18-15-9-12(25(19,20)21)7-10-5-6-11(8-13(10)15)17-14-3-1-2-4-16(14)26(22,23)24/h1-9,17-18H,(H,19,20,21)(H,22,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KXEBPTVATPSWMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.01334410 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H13NO7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)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 2021.05.07 395.01334410 26 0 0 0 0 0 0 0 1 -1