54238224 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 16 15 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 1 2 2 2 2 3 3 4 7 8 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 4 5 6 16 7 8 9 22 17 37 38 39 40 13 21 32 12 14 17 15 18 14 19 27 16 28 20 20 19 29 30 31 23 24 25 26 25 33 26 34 35 36 1 2 2 1 1 1 2 1 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 2 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 3.403 12.1369 5.135 2.5369 2.903 3.903 13.0049 12.6336 11.6403 8.6651 6.001 6.001 7.801 6.895 5.135 4.269 5.135 6.895 7.801 4.269 9.5331 11.269 10.3972 9.5369 11.2651 10.4049 6.8878 5.135 6.8878 8.3368 3.732 8.6628 10.3948 9.0012 11.8009 10.4073 4.5981 2 13.5406 13.2536 1.222 1.1845 -1.778 1.722 0.356 2.088 1.6811 0.3165 2.0524 -0.8022 -0.278 0.722 -0.2988 -0.8127 1.222 0.722 -0.778 1.2566 0.7428 -0.278 -0.3055 0.6878 -0.8088 0.6945 -0.3122 1.1912 -1.4326 1.842 1.8766 1.0549 -0.588 -1.4222 -1.4288 1.0066 -0.6242 1.8111 -2.088 1.412 1.3691 0.3141 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 21 21 22 22 23 24 12 14 17 15 18 14 19 16 20 20 19 23 24 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A38024000000000000000000000000000000000003060C0000000000000C15400001E0C100820000C0C81D80030C7C2C002928042244240F0C20040212200088818066C88082662C2919384700864D011C8D807B0C0B00E980001C4001800003000038800300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-6-(4-phosphonoanilino)naphthalene-2-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-6-(4-phosphonoanilino)-2-naphthalenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-6-(4-phosphonoanilino)naphthalene-2-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-6-(4-phosphonoanilino)naphthalene-2-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-oxidanyl-6-[(4-phosphonophenyl)amino]naphthalene-2-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-6-(4-phosphonoanilino)naphthalene-2-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H14NO7PS/c18-16-9-14(26(22,23)24)7-10-1-2-12(8-15(10)16)17-11-3-5-13(6-4-11)25(19,20)21/h1-9,17-18H,(H2,19,20,21)(H,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QOCFRPWDYANSEW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.02285996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14NO7PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)P(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.02285996 26 0 0 0 0 0 0 0 1 -1