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概要
表記:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
組成式:C16 H13 F6 N O3 S
電荷:0
化学式量:413.335 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
OpenEye OEToolkits1.7.6N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-N-methyl-benzenesulfonamide

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)C)c2ccccc2
InChIInChI1.03InChI=1S/C16H13F6NO3S/c1-23(27(25,26)13-5-3-2-4-6-13)12-9-7-11(8-10-12)14(24,15(17,18)19)16(20,21)22/h2-10,24H,1H3
InChIKeyInChI1.03CNVKZYLQZYULJV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
SMILESCACTVS3.370CN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
SMILES_CANONICALOpenEye OEToolkits1.7.6CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2
SMILESOpenEye OEToolkits1.7.6CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2

218853

件を2024-04-24に公開中

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