GW 501516
C21H18F3NO3S2
317318-70-0 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 11.4290 6.1601 0.0 0
M  V30 2 S 11.4290 4.6201 0.0 0
M  V30 3 C 11.0788 9.4921 0.0 0
M  V30 4 C 1.5316 6.8043 0.0 0
M  V30 5 F 1.3705 8.3358 0.0 0
M  V30 6 F 0.0000 6.6432 0.0 0
M  V30 7 F 1.6925 5.2726 0.0 0
M  V30 8 C 14.0963 0.0000 0.0 0
M  V30 9 O 16.7638 1.5400 0.0 0
M  V30 10 C 18.0974 2.3100 0.0 0
M  V30 11 C 19.4311 1.5400 0.0 0
M  V30 12 O 20.7647 2.3100 0.0 0
M  V30 13 O 19.4311 0.0000 0.0 0
M  V30 14 C 7.6579 7.4482 0.0 0
M  V30 15 S 8.6883 6.3036 0.0 0
M  V30 16 N 8.4279 8.7818 0.0 0
M  V30 17 C 10.0952 6.9301 0.0 0
M  V30 18 C 9.9342 8.4617 0.0 0
M  V30 19 C 6.1262 7.2872 0.0 0
M  V30 20 C 5.4999 5.8803 0.0 0
M  V30 21 C 5.2211 8.5331 0.0 0
M  V30 22 C 3.9683 5.7193 0.0 0
M  V30 23 C 3.6894 8.3720 0.0 0
M  V30 24 C 3.0631 6.9652 0.0 0
M  V30 25 C 12.7626 3.8501 0.0 0
M  V30 26 C 12.7626 2.3100 0.0 0
M  V30 27 C 14.0963 4.6201 0.0 0
M  V30 28 C 14.0963 1.5400 0.0 0
M  V30 29 C 15.4300 3.8501 0.0 0
M  V30 30 C 15.4300 2.3100 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 17
M  V30 3 1 2 25
M  V30 4 1 3 18
M  V30 5 1 4 5
M  V30 6 1 4 6
M  V30 7 1 4 7
M  V30 8 1 4 24
M  V30 9 1 8 28
M  V30 10 1 9 10
M  V30 11 1 9 30
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 2 11 13
M  V30 15 1 14 15
M  V30 16 2 14 16
M  V30 17 1 14 19
M  V30 18 1 15 17
M  V30 19 1 16 18
M  V30 20 2 17 18
M  V30 21 2 19 20
M  V30 22 1 19 21
M  V30 23 1 20 22
M  V30 24 2 21 23
M  V30 25 2 22 24
M  V30 26 1 23 24
M  V30 27 2 25 26
M  V30 28 1 25 27
M  V30 29 1 26 28
M  V30 30 2 27 29
M  V30 31 2 28 30
M  V30 32 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
317318-70-0

> <cas.index.name>
Acetic acid, 2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]-

> <molecular.formula>
C21H18F3NO3S2

> <molecular.weight>
453.50

> <melting.point.experimental>
133-134 °C (decomp)

> <boiling.point.predicted>
584.5±60.0 °C    Press: 760 Torr

> <density.predicted>
1.42±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
3.17±0.10    Most Acidic Temp: 25 °C

$$$$
