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ID: Supplier:Focus Synthesis LLC. SMILES:C(C(=O)Oc1ccccc1)(Sc1ccc(Br)cc1)(F)F FORMULA: C14H9BrF2O2S
MASS: 359.1859
EXACT MASS: 357.9474690
INTERATOMIC DISTANCES
C 1 C 2 S 3 O 4 O 5 F 6
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C 1 0.0000
C 2 0.8250 0.0000
S 3 0.8229 1.3002 0.0000
O 4 1.4293 0.8222 2.0862 0.0000
O 5 1.4409 0.8311 1.4564 1.4222 0.0000
F 6 0.8353 1.1699 1.6462 1.2415 1.9876 0.0000
F 7 0.8192 1.5875 1.3114 1.9716 2.2601 0.8301
C 8 1.4195 2.0822 0.8210 2.8217 2.2661 2.1017
C 9 2.1977 1.4455 2.7397 0.8328 1.6590 2.0704
C 10 2.9352 3.6765 2.4421 4.3644 3.8789 3.4274
Br 11 3.7407 4.4953 3.2672 5.1681 4.7020 4.1828
C 12 1.6253 2.4310 1.4159 3.0302 2.8349 2.0176
C 13 2.1644 2.7080 1.4138 3.5000 2.6783 2.9006
C 14 2.8332 3.4616 2.1628 4.2265 3.4917 3.4821
C 15 2.4337 3.2370 2.1524 3.8341 3.6012 2.7777
C 16 2.4799 1.6549 2.7969 1.4291 1.4181 2.6122
C 17 2.8801 2.2085 3.5072 1.4511 2.4959 2.5551
C 18 3.6205 2.8852 4.1780 2.2037 2.9960 3.3650
C 19 3.3165 2.4916 3.6114 2.1878 2.1896 3.4102
C 20 3.7924 2.9881 4.2136 2.4772 2.8662 3.7130
F 7 C 8 C 9 C 10 Br 11 C 12
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F 7 0.0000
C 8 1.4537 0.0000
C 9 2.7995 3.5275 0.0000
C 10 2.6170 1.6211 5.1138 0.0000
Br 11 3.3582 2.4462 5.9284 0.8251 0.0000
C 12 1.2014 0.8209 3.8206 1.4159 2.1680 0.0000
C 13 2.2703 0.8172 4.1344 1.4137 2.1666 1.4294
C 14 2.7482 1.4137 4.9024 0.8172 1.4174 1.6484
C 15 1.9480 1.4051 4.6284 0.8271 1.4303 0.8084
C 16 3.2149 3.6177 0.8369 5.2387 6.0637 4.0702
C 17 3.3591 4.2664 0.8369 5.8151 6.6166 4.4690
C 18 4.1550 4.9670 1.4397 6.5481 7.3595 5.2331
C 19 4.0439 4.4319 1.4321 6.0525 6.8774 4.9049
C 20 4.4387 5.0304 1.6445 6.6463 7.4696 5.4152
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.8209 0.0000
C 15 1.6422 1.4295 0.0000
C 16 4.0914 4.8999 4.8699 0.0000
C 17 4.9165 5.6637 5.2676 1.4610 0.0000
C 18 5.5658 6.3401 6.0378 1.6856 0.8278 0.0000
C 19 4.8640 5.6800 5.7027 0.8369 1.6638 1.4456
C 20 5.5354 6.3400 6.2228 1.4483 1.4233 0.8218
C 19 C 20
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C 19 0.0000
C 20 0.8341 0.0000
ATOMIC CHARGES
C 1 0.3935547914
C 2 0.3940918836
S 3 -0.0396266003
O 4 -0.4197526801
O 5 -0.2425447134
F 6 -0.1801529607
F 7 -0.1801529607
C 8 0.0306075018
C 9 0.1486510880
C 10 0.0345977474
Br 11 -0.0489984899
C 12 0.0068281691
C 13 0.0068281691
C 14 0.0071995653
C 15 0.0071995653
C 16 0.0376008452
C 17 0.0376008452
C 18 0.0031330835
C 19 0.0031330835
C 20 0.0002020664
BOND ANGLES
15 10 14 Car Car Car 120.762
10 14 13 Car Car Car 119.313
20 19 16 Car Car Car 120.163
19 16 9 Car Car Car 117.652
14 10 15 Car Car Car 120.762
10 15 12 Car Car Car 119.925
16 19 20 Car Car Car 120.163
19 20 18 Car Car Car 121.622
TORSION ANGLES
4 2 1 3 179.974
4 2 1 6 0.026
4 2 1 7 0.026
5 2 1 3 0.026
5 2 1 6 179.974
5 2 1 7 179.974
8 3 1 2 179.974
8 3 1 6 0.026
8 3 1 7 0.026
9 4 2 1 179.974
9 4 2 5 0.026
12 8 3 1 0.026
13 8 3 1 179.974
16 9 4 2 0.026
17 9 4 2 179.974
11 10 14 13 179.974
15 10 14 13 0.026
15 12 8 3 179.974
15 12 8 13 0.026
14 13 8 3 179.974
14 13 8 12 0.026
10 14 13 8 0.026
10 15 12 8 0.026
19 16 9 4 179.974
19 16 9 17 0.026
18 17 9 4 179.974
18 17 9 16 0.026
20 18 17 9 0.026
20 19 16 9 0.026
19 20 18 17 0.026
14 10 15 12 0.026
11 10 15 12 179.974
16 19 20 18 0.026
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