29921483 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 16 8 8 8 8 7 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 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 20 21 22 23 23 23 3 4 5 12 13 34 38 9 17 29 8 10 11 13 14 10 15 24 12 25 16 16 15 26 27 28 18 19 21 30 22 31 21 22 23 32 33 35 36 37 1 2 2 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 1 1 2 1 2 1 1 1 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 3.403 5.135 2.5369 2.903 3.903 8.6651 6.001 6.001 7.801 6.895 5.135 4.269 5.135 6.895 7.801 4.269 9.5331 9.5369 10.3972 11.269 10.4049 11.2651 12.1369 6.8878 5.135 6.8878 8.3368 3.732 8.6628 9.0012 10.3948 10.4073 11.8009 4.5981 11.829 12.675 12.4449 2 1.222 -1.778 1.722 0.356 2.088 1.2461 0.722 -0.278 0.7428 1.2566 1.222 0.722 -0.778 -0.8127 -0.2988 -0.278 0.7495 -0.2505 1.2528 -0.2438 -0.7472 0.7562 -0.7405 1.8766 1.842 -1.4326 -0.6109 -0.588 1.8661 -0.5626 1.8728 -1.3672 1.0682 -2.088 -1.2786 -1.0484 -0.2024 1.412 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 9 9 11 12 13 14 17 17 18 19 20 20 8 10 11 13 14 10 15 12 16 16 15 18 19 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 495 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38004000000000000000000000000000000000003060C0000000000000C15400001E04100800000C0C81D80032C7C2C00282800224424070C20040212200088818066C88082662C2919384700864D011C8D80790D0B30E980001C4001800003000038800300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-7-(4-methylanilino)naphthalene-2-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-7-(4-methylanilino)-2-naphthalenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-7-(4-methylanilino)naphthalene-2-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-7-(4-methylanilino)naphthalene-2-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(4-methylphenyl)amino]-4-oxidanyl-naphthalene-2-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-7-(p-toluidino)naphthalene-2-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H15NO4S/c1-11-2-4-13(5-3-11)18-14-6-7-16-12(8-14)9-15(10-17(16)19)23(20,21)22/h2-10,18-19H,1H3,(H,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZGYORVJCTDDDCM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.07217913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.07217913 23 0 0 0 0 0 0 0 1 -1