(3S,4S,5R)-3-(4-Amino-3-Bromo-5-Fluorobenzyl)-5-{[3-(1,1-Difluoroethyl)Benzyl]Amino}Tetrahydro-2H-Thiopyran-4-Ol 1,1-Dioxide

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Properties Simple | Detailed

Formula C21H24BrF3N2O3S
IUPAC Name (3s,4s,5r)-3-[(4-amino-3-bromo-5-fluoro-phenyl)methyl]-5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-1,1-dioxo-thian-4-ol
Molecular Mass 521.391 g·mol−1
Heat of Formation -1022.9 ± 16.7 kJ·mol−1
Dipole Moment 5.85 ± 1.08 D
Volume 528.85 Å 3
Surface Area 449.9 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy -0.81 ± eV
Point Group Symmetry C1
InChIKey QBRKIXCNLLQOPH-WNYOCNMUSA-N
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Elements C F H O N S Br