N-[3-({(3R,4R)-6-[(5,6-Difluoro-1,3-Benzothiazol-2-Yl)Methoxy]-4-Hydroxy-3,4-Dihydro-2H-Chromen-3-Yl}Methyl)-4-Methoxyphenyl]-1,1,1-Trifluoromethanesulfonamide

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Properties Simple | Detailed

Formula C26H21F5N2O6S2
IUPAC Name n-[3-[[(3r,4r)-6-[(5,6-difluoro-4,7-dihydro-1,3-benzothiazol-3-ium-4,7,7a-triid-2-yl)methoxy]-4-hydroxy-chroman-3-yl]methyl]-4-methoxy-phenyl]-1,1,1-trifluoro-methanesulfonamide
Molecular Mass 616.577 g·mol−1
Heat of Formation -1595.8 ± 16.7 kJ·mol−1
Dipole Moment 4.98 ± 1.08 D
Volume 639.87 Å 3
Surface Area 527.84 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy 1.79 ± eV
Point Group Symmetry C1
Synonyms
  • n-[3-[[(3r,4r)-6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3-chromanyl]methyl]-4-methoxyphenyl]-1,1,1-trifluoromethanesulfonamide
  • n-[3-[[(3r,4r)-6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-chroman-3-yl]methyl]-4-methoxy-phenyl]-1,1,1-trifluoro-methanesulfonamide
  • n-[3-[[(3r,4r)-6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxychroman-3-yl]methyl]-4-methoxyphenyl]-1,1,1-trifluoromethanesulfonamide
InChIKey OFYJBLBCZNRWLC-DLUDVSRJSA-N
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