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2-(4-Trifluoromethylthiobenzoxy)-5-nitrotoluene |
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ID: API-28740 CAS:106310-21-8 Supplier:APIchem SMILES:[N+](=O)(c1cc(c(cc1)c1ccc(SC(F)(F)F)cc1)C)[O-] ChemMol.com FORMULA: C14H10F3NO2S
MASS: 313.2949
EXACT MASS: 313.0384342
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 5.6594 0.0000
C 3 0.7504 4.9144 0.0000
C 4 2.2512 3.4315 1.5008 0.0000
C 5 1.9849 3.9616 1.2993 0.7504 0.0000
C 6 1.2921 4.6799 0.7417 1.3000 0.7546 0.0000
O 7 0.7504 6.1351 1.3000 2.7060 2.2512 1.4967
C 8 1.9857 3.7475 1.3000 0.7500 1.2993 1.4967
S 9 5.2442 0.7463 4.4938 2.9930 3.4288 4.1714
O 10 0.7500 5.9988 1.2993 2.7052 2.5986 1.9766
C 11 3.0017 2.6975 2.2512 0.7504 1.3000 1.9873
C 12 1.3000 4.4980 0.7504 1.2993 1.5000 1.2921
C 13 3.4352 2.2504 2.7020 1.2958 1.9816 2.5958
C 14 3.4289 2.6000 2.6962 1.2931 1.4900 2.2446
F 15 6.0874 0.6775 5.3543 3.9078 4.4951 5.1883
F 16 5.5168 0.7850 4.7934 3.3820 4.0125 4.6772
F 17 6.4466 0.7876 5.7019 4.2188 4.7386 5.4622
C 18 4.4938 1.3000 3.7434 2.2425 2.6952 3.4315
C 19 4.1746 1.5000 3.4352 1.9816 2.5958 3.2684
C 20 4.1647 1.9875 3.4258 1.9740 2.2368 2.9914
C 21 2.5965 3.8917 1.9831 1.3014 0.7500 1.3044
O 7 C 8 S 9 O 10 C 11 C 12
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O 7 0.0000
C 8 2.6000 0.0000
S 9 5.6561 3.4317 0.0000
O 10 1.2993 2.2512 5.6576 0.0000
C 11 3.4392 1.2993 2.2425 3.4384 0.0000
C 12 1.9857 0.7504 4.1706 1.5008 1.9849 0.0000
C 13 3.9673 1.4972 1.9827 3.7484 0.7468 2.2476
C 14 3.7413 1.9804 1.9865 3.9617 0.7501 2.5923
F 15 6.6093 4.1271 1.4238 6.3645 3.2033 4.8715
F 16 6.0654 3.5418 1.3799 5.7645 2.7125 4.2793
F 17 6.9214 4.5275 1.3856 6.7783 3.4828 5.2777
C 18 4.9112 2.6991 0.7504 4.9130 1.4921 3.4317
C 19 4.6829 2.2476 1.2988 4.4989 1.2958 2.9980
C 20 4.4880 2.5902 1.3042 4.6738 1.2910 3.2601
C 21 2.7022 1.9859 3.2638 3.2679 1.5045 2.2500
C 13 C 14 F 15 F 16 F 17 C 18
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C 13 0.0000
C 14 1.3035 0.0000
F 15 2.6527 3.2040 0.0000
F 16 2.0983 2.8297 0.6366 0.0000
F 17 3.0309 3.3468 0.6418 1.2243 0.0000
C 18 1.2988 1.3000 1.9160 1.6182 2.0547 0.0000
C 19 0.7504 1.5080 1.9267 1.4168 2.2810 0.7542
C 20 1.5001 0.7468 2.6363 2.3700 2.6885 0.7520
C 21 2.2512 1.2917 4.4910 4.0884 4.6347 2.5917
C 19 C 20 C 21
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C 19 0.0000
C 20 1.3056 0.0000
C 21 2.7060 1.9735 0.0000
ATOMIC CHARGES
N 1 0.0809030609
C 2 0.4476834514
C 3 0.2897411701
C 4 -0.0035553991
C 5 -0.0157400039
C 6 0.0710203238
O 7 -0.5760074459
C 8 0.0059931075
S 9 -0.0144088342
O 10 0.0414809227
C 11 -0.0002661234
C 12 0.0752476913
C 13 0.0004952110
C 14 0.0004952110
F 15 -0.1599578084
F 16 -0.1599578084
F 17 -0.1599578084
C 18 0.0327598707
C 19 0.0063983260
C 20 0.0063983260
C 21 0.0312345593
BOND ANGLES
4 5 6 Car Car Car 119.491
5 6 3 Car Car Car 120.528
18 19 13 Car Car Car 119.351
19 13 11 Car Car Car 119.876
6 5 4 Car Car Car 119.491
5 4 8 Car Car Car 119.982
13 19 18 Car Car Car 119.351
19 18 20 Car Car Car 120.175
TORSION ANGLES
15 2 9 18 0.026
16 2 9 18 0.026
17 2 9 18 179.974
6 3 1 7 0.026
6 3 1 10 179.974
12 3 1 7 179.974
12 3 1 10 0.026
11 4 8 12 179.974
5 4 8 12 0.026
21 5 6 3 179.974
4 5 6 3 0.026
5 6 3 1 179.974
5 6 3 12 0.026
4 8 12 3 0.026
2 9 18 20 179.974
2 9 18 19 0.026
13 11 4 8 0.026
13 11 4 5 179.974
14 11 4 8 179.974
14 11 4 5 0.026
8 12 3 1 179.974
8 12 3 6 0.026
19 13 11 4 179.974
19 13 11 14 0.026
20 14 11 4 179.974
20 14 11 13 0.026
9 18 20 14 179.974
19 18 20 14 0.026
18 19 13 11 0.026
18 20 14 11 0.026
6 5 4 8 0.026
6 5 4 11 179.974
21 5 4 8 179.974
21 5 4 11 0.026
13 19 18 9 179.974
13 19 18 20 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
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