2-Methoxy-5-[[[(1E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]phenol
C19H22O7S
865783-95-5 Copyright (C) 2024 ACS
 27 28  0  0  0  0  0  0  0  0999 V2000
    9.3360    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    4.6201    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3348    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    3.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    5.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0046    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
865783-95-5

> <cas.index.name>
Phenol, 2-methoxy-5-[[[(1E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]-

> <molecular.formula>
C19H22O7S

> <molecular.weight>
394.44

> <melting.point.experimental>
124-127 °C    Solvent: Isopropanol

> <boiling.point.predicted>
660.301±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.287±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.431±0.10    Most Acidic Temp: 25 °C

$$$$
