Vonoprazan
C17H16FN3O2S
881681-00-1 Copyright (C) 2025 ACS
 24 26  0  0  0  0  0  0  0  0999 V2000
    4.0011    5.8690    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7711    7.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    4.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037    4.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    6.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    0.5546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    3.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    5.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    3.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    5.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    8.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    8.9490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <cas.rn>
881681-00-1

> <cas.index.name>
1H-Pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-

> <molecular.formula>
C17H16FN3O2S

> <molecular.weight>
345.39

> <melting.point.experimental>
200.2-202 °C

> <boiling.point.predicted>
530.269±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.312±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.058±0.10    Most Basic Temp: 25 °C

$$$$
