
C22H30F3N5O4S2
2920904-06-7 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  36 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.6684 3.8500 0.0 0
M  V30 2 C 5.3347 3.0800 0.0 0 CFG=2
M  V30 3 O 8.0020 3.0800 0.0 0
M  V30 4 N 4.0011 3.8500 0.0 0
M  V30 5 C 5.3347 1.5400 0.0 0
M  V30 6 C 2.6673 3.0800 0.0 0
M  V30 7 C 3.7947 1.5400 0.0 0
M  V30 8 C 5.3347 0.0000 0.0 0
M  V30 9 C 6.8747 1.5400 0.0 0
M  V30 10 C 1.3336 3.8500 0.0 0
M  V30 11 O 2.6673 1.5400 0.0 0
M  V30 12 F 0.0000 4.6200 0.0 0
M  V30 13 F 0.5636 2.5162 0.0 0
M  V30 14 F 2.1036 5.1836 0.0 0
M  V30 15 C 9.3789 5.8192 0.0 0
M  V30 16 N 10.5233 6.8498 0.0 0
M  V30 17 O 9.6991 4.3129 0.0 0
M  V30 18 C 11.9880 6.3738 0.0 0 CFG=2
M  V30 19 C 13.1323 7.4043 0.0 0
M  V30 20 C 12.3081 4.8675 0.0 0
M  V30 21 N 12.6283 3.3611 0.0 0
M  V30 22 O 15.8429 9.3735 0.0 0
M  V30 23 C 5.8984 7.7598 0.0 0
M  V30 24 C 5.4225 6.2951 0.0 0
M  V30 25 C 7.4384 7.7598 0.0 0
M  V30 26 S 4.3584 7.7598 0.0 0
M  V30 27 S 6.3742 9.2244 0.0 0
M  V30 28 N 6.6684 5.3900 0.0 0
M  V30 29 C 7.9142 6.2951 0.0 0 CFG=1
M  V30 30 C 3.8825 9.2244 0.0 0
M  V30 31 C 5.1284 10.1295 0.0 0
M  V30 32 C 14.5970 6.9285 0.0 0 CFG=2
M  V30 33 C 15.8429 7.8335 0.0 0
M  V30 34 C 15.0729 5.4638 0.0 0
M  V30 35 N 17.0888 6.9285 0.0 0
M  V30 36 C 16.6129 5.4638 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 28
M  V30 4 1 2 4
M  V30 5 1 2 5 CFG=3
M  V30 6 1 4 6
M  V30 7 1 5 7
M  V30 8 1 5 8
M  V30 9 1 5 9
M  V30 10 1 6 10
M  V30 11 2 6 11
M  V30 12 1 10 12
M  V30 13 1 10 13
M  V30 14 1 10 14
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 1 29 15 CFG=1
M  V30 18 1 16 18
M  V30 19 1 18 19 CFG=1
M  V30 20 1 18 20
M  V30 21 1 32 19 CFG=1
M  V30 22 3 20 21
M  V30 23 2 22 33
M  V30 24 1 23 24
M  V30 25 1 23 25
M  V30 26 1 23 26
M  V30 27 1 23 27
M  V30 28 1 24 28
M  V30 29 1 25 29
M  V30 30 1 26 30
M  V30 31 1 27 31
M  V30 32 1 28 29
M  V30 33 1 30 31
M  V30 34 1 32 33
M  V30 35 1 32 34
M  V30 36 1 33 35
M  V30 37 1 34 36
M  V30 38 1 35 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 2 18 29 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2920904-06-7

> <cas.index.name>
Not Yet Assigned

> <molecular.formula>
C22H30F3N5O4S2

> <molecular.weight>
549.63

> <boiling.point.predicted>
838.0±65.0 °C    Press: 760 Torr

> <density.predicted>
1.41±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
10.01±0.46    Most Acidic Temp: 25 °C

$$$$
