44410712 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 42 43 44 45 16 9 9 9 9 9 9 9 8 8 8 8 6 6 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 2 3 4 5 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 17 17 18 18 19 20 20 20 21 22 23 23 24 25 25 26 27 27 28 29 29 30 30 32 32 33 34 19 25 15 15 15 16 16 16 21 13 37 24 31 33 34 31 14 15 16 17 18 19 35 21 36 22 23 24 27 22 38 29 30 26 26 28 39 28 40 41 32 33 31 42 34 43 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 2 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 41 42 43 44 45 7.2692 2.0769 2 3.4443 2.7984 2.4377 3.6401 5.5256 4.3084 10.7993 10.2993 12.5313 3.8051 4.6692 2.941 3.3018 5.5371 4.6653 6.4012 9.9333 5.5294 6.3974 10.7993 9.9333 8.1333 9.0393 9.0393 8.1333 10.7993 11.6653 11.6653 11.6083 9.9903 11.2993 5.5395 4.1272 4.9284 6.9331 9.0465 9.0465 7.5975 12.2023 12.198 9.4006 11.6637 -1.5911 -2.6111 -1.7694 -2.9719 0.1237 -1.2437 0.2006 1.4022 -2.4686 -1.567 2.9719 -1.567 -1.6045 -1.1011 -2.1078 -0.7404 -1.5978 -0.1011 -1.0944 -0.067 0.4022 -0.0945 0.433 -1.067 -1.0878 -1.6016 0.4677 -0.0461 1.433 -0.067 -1.067 2.0208 2.0208 2.9719 -2.2178 0.2068 -2.4662 0.2176 -2.2216 1.0877 0.2659 0.243 1.8292 1.8292 3.4735 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 14 14 17 18 19 20 20 20 21 23 24 25 25 27 29 29 30 32 24 31 33 34 17 18 19 21 22 23 24 27 22 30 26 26 28 28 32 33 31 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 785 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371C07839C040000000000000000000000000012000000030608000000000000081D000001B04000800000C44A0D81A300F80000648880228D288000208002428100888190608C80C2632A4351A827B20A4C01128B98788ECFCCE90000084000800002000010800100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[3-fluoro-5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfanyl-4-(3-furyl)chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thio]-4-(3-furanyl)-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanyl-4-(furan-3-yl)chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanyl-4-(furan-3-yl)chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[3-fluoranyl-5-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]sulfanyl-4-(furan-3-yl)chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[3-fluoro-5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]thio]-4-(3-furyl)coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H11F7O4S/c23-13-5-12(20(31,21(24,25)26)22(27,28)29)6-15(7-13)34-14-1-2-16-17(11-3-4-32-10-11)9-19(30)33-18(16)8-14/h1-10,31H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PUNOGAHUBMXANZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.02662714 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H11F7O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1SC3=CC(=CC(=C3)F)C(C(F)(F)F)(C(F)(F)F)O)OC(=O)C=C2C4=COC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1SC3=CC(=CC(=C3)F)C(C(F)(F)F)(C(F)(F)F)O)OC(=O)C=C2C4=COC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.02662714 34 0 0 0 0 0 0 0 1 -1