2-[4-[[(2R)-2-Ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]thio]-2-methylpheno...
C21H23F3O5S
851528-79-5 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  30 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 16.0045 6.9302 0.0 0
M  V30 2 C 16.0045 8.4702 0.0 0
M  V30 3 C 17.3383 9.2402 0.0 0
M  V30 4 O 17.3383 10.7802 0.0 0
M  V30 5 O 18.6720 8.4702 0.0 0
M  V30 6 C 16.0045 3.8501 0.0 0
M  V30 7 S 10.6697 3.8501 0.0 0
M  V30 8 C 9.3360 4.6201 0.0 0
M  V30 9 C 8.0023 3.8501 0.0 0 CFG=2
M  V30 10 C 6.6685 4.6201 0.0 0
M  V30 11 O 8.0023 2.3101 0.0 0
M  V30 12 O 6.6685 6.1601 0.0 0
M  V30 13 C 6.6685 1.5400 0.0 0
M  V30 14 C 6.6685 0.0000 0.0 0
M  V30 15 C 1.3337 9.2402 0.0 0
M  V30 16 F 2.1037 10.5739 0.0 0
M  V30 17 F 0.0000 10.0102 0.0 0
M  V30 18 F 0.5637 7.9065 0.0 0
M  V30 19 C 14.6708 6.1601 0.0 0
M  V30 20 C 14.6708 4.6201 0.0 0
M  V30 21 C 13.3372 6.9302 0.0 0
M  V30 22 C 13.3372 3.8501 0.0 0
M  V30 23 C 12.0035 6.1601 0.0 0
M  V30 24 C 12.0035 4.6201 0.0 0
M  V30 25 C 5.3348 6.9302 0.0 0
M  V30 26 C 5.3348 8.4702 0.0 0
M  V30 27 C 4.0012 6.1601 0.0 0
M  V30 28 C 4.0012 9.2402 0.0 0
M  V30 29 C 2.6675 6.9302 0.0 0
M  V30 30 C 2.6675 8.4702 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 19
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 2 3 5
M  V30 6 1 6 20
M  V30 7 1 7 8
M  V30 8 1 7 24
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 9 11 CFG=3
M  V30 12 1 10 12
M  V30 13 1 11 13
M  V30 14 1 12 25
M  V30 15 1 13 14
M  V30 16 1 15 16
M  V30 17 1 15 17
M  V30 18 1 15 18
M  V30 19 1 15 30
M  V30 20 2 19 20
M  V30 21 1 19 21
M  V30 22 1 20 22
M  V30 23 2 21 23
M  V30 24 2 22 24
M  V30 25 1 23 24
M  V30 26 2 25 26
M  V30 27 1 25 27
M  V30 28 1 26 28
M  V30 29 2 27 29
M  V30 30 2 28 30
M  V30 31 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
851528-79-5

> <cas.index.name>
Acetic acid, 2-[4-[[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]thio]-2-methylphenoxy]-

> <molecular.formula>
C21H23F3O5S

> <molecular.weight>
444.47

> <boiling.point.predicted>
557.5±50.0 °C    Press: 760 Torr

> <density.predicted>
1.31±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
3.18±0.10    Most Acidic Temp: 25 °C

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