23524189 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 3 3 4 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 22 23 24 24 25 25 26 4 5 6 21 7 22 18 37 38 8 9 39 13 16 29 12 14 18 15 19 14 17 27 17 28 20 24 30 23 22 31 21 32 25 23 33 26 34 26 35 36 1 2 2 1 1 1 1 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 2 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 39 12.1408 5.135 6.8671 12.1446 13.1408 11.1408 4.269 3.403 2.5369 10.3972 7.7331 7.7331 9.5331 8.627 8.627 11.2651 9.5331 6.8671 6.8671 11.269 12.1369 6.001 6.001 12.1292 13.001 12.9972 8.6199 8.6199 10.3948 10.0688 6.8671 10.7333 5.4641 12.1268 13.5392 13.5329 6.3301 12.6828 2 1.4856 0.5165 -2.4835 2.4856 1.4818 1.4895 0.0165 0.5165 0.0165 -1.5077 -0.9835 0.0165 -1.0044 -1.5182 0.5511 -1.011 0.0373 -1.4835 0.5165 -0.011 0.4856 0.0165 -0.9835 -1.5144 -0.0177 -1.0177 -2.1382 1.1711 -2.1277 0.3493 1.1365 0.301 -1.2935 -2.1344 0.2902 -1.3298 -2.7935 2.7935 0.3265 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 16 18 19 20 21 22 24 25 12 14 18 15 19 14 17 17 20 24 23 22 21 25 23 26 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A38006000000000000000000000000000000000003060C0000000000000C15400001E04100C00000C0C81D80030C7C2C00282800224424070C20040212200088818066C88082662C2919384700C64D011C8D807B0C0B00E980001C4201800003000038840300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[8-hydroxy-6-(trioxidanylsulfanyl)-2-naphthyl]amino]benzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[8-hydroxy-6-(trioxidanylthio)-2-naphthalenyl]amino]benzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[8-oxidanyl-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[8-hydroxy-6-(trioxidanylthio)-2-naphthyl]amino]besylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13NO7S2/c18-16-9-13(25-24-23-19)6-10-4-5-12(8-15(10)16)17-11-2-1-3-14(7-11)26(20,21)22/h1-9,17-19H,(H,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 POHWOSSLABCOSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 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 2021.05.07 C16H13NO7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C=C(C=C3C=C2)SOOO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C=C(C=C3C=C2)SOOO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 159 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