
C20H21F2N3O4S
3026500-20-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 4.6200 6.8747 0.0 0
M  V30 2 C 7.7000 6.8747 0.0 0
M  V30 3 N 9.2400 6.8747 0.0 0
M  V30 4 O 6.9300 8.2085 0.0 0
M  V30 5 C 10.0100 8.2085 0.0 0 CFG=1
M  V30 6 C 11.5500 8.2085 0.0 0
M  V30 7 C 12.3200 9.5421 0.0 0
M  V30 8 S 13.8600 9.5421 0.0 0 VAL=6
M  V30 9 C 15.4000 9.5421 0.0 0
M  V30 10 O 13.8600 11.0821 0.0 0
M  V30 11 O 13.8600 8.0021 0.0 0
M  V30 12 C 4.6200 1.5400 0.0 0
M  V30 13 C 3.0800 1.5400 0.0 0
M  V30 14 F 5.9536 0.7700 0.0 0
M  V30 15 F 4.6200 0.0000 0.0 0
M  V30 16 C 5.3900 5.5411 0.0 0
M  V30 17 C 6.9300 5.5411 0.0 0
M  V30 18 N 4.6200 4.2074 0.0 0
M  V30 19 C 7.7000 4.2074 0.0 0
M  V30 20 C 5.3900 2.8736 0.0 0
M  V30 21 N 6.9300 2.8736 0.0 0
M  V30 22 C 3.0800 6.8747 0.0 0
M  V30 23 C 2.3100 5.5411 0.0 0
M  V30 24 C 2.3100 8.2085 0.0 0
M  V30 25 C 0.7700 5.5411 0.0 0
M  V30 26 C 0.7700 8.2085 0.0 0
M  V30 27 C 0.0000 6.8747 0.0 0
M  V30 28 C 9.2400 9.5421 0.0 0
M  V30 29 C 7.9064 10.3121 0.0 0
M  V30 30 C 9.2400 11.0821 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 16
M  V30 2 1 1 22
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 1 2 17
M  V30 6 1 3 5
M  V30 7 1 5 6
M  V30 8 1 5 28 CFG=1
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 2 8 10
M  V30 13 2 8 11
M  V30 14 1 12 13
M  V30 15 1 12 14
M  V30 16 1 12 15
M  V30 17 1 12 20
M  V30 18 1 16 17
M  V30 19 2 16 18
M  V30 20 2 17 19
M  V30 21 1 18 20
M  V30 22 1 19 21
M  V30 23 2 20 21
M  V30 24 2 22 23
M  V30 25 1 22 24
M  V30 26 1 23 25
M  V30 27 2 24 26
M  V30 28 2 25 27
M  V30 29 1 26 27
M  V30 30 1 28 29
M  V30 31 1 28 30
M  V30 32 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
3026500-20-6

> <cas.index.name>
Not Yet Assigned

> <molecular.formula>
C20H21F2N3O4S

> <molecular.weight>
437.46

> <boiling.point.predicted>
627.5±55.0 °C    Press: 760 Torr

> <density.predicted>
1.355±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
10.95±0.46    Most Acidic Temp: 25 °C

$$$$
