4-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-2-hydroxyben...
C20H18O3S
2131803-75-1 Copyright (C) 2024 ACS
 24 26  0  0  0  0  0  0  0  0999 V2000
    2.0427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    6.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    5.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    2.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.1841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801    5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3201    5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3201    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  3  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <cas.rn>
2131803-75-1

> <cas.index.name>
Benzoic acid, 4-[2-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-2-hydroxy-

> <molecular.formula>
C20H18O3S

> <molecular.weight>
338.42

> <boiling.point.predicted>
538.527±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.354±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.764±0.10    Most Acidic Temp: 25 °C

$$$$
