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Triflusal |
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ID: API-39124 CAS:322-79-2 Supplier:APIchem SMILES:FC(F)(F)c1cc(OC(=O)C)c(cc1)C(=O)O ChemMol.com FORMULA: C10H7F3O4
MASS: 248.1554
EXACT MASS: 248.0296434
INTERATOMIC DISTANCES
F 1 F 2 F 3 O 4 O 5 O 6
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F 1 0.0000
F 2 1.4142 0.0000
F 3 1.4142 2.0000 0.0000
O 4 4.3589 4.0576 3.0881 0.0000
O 5 5.5678 4.5020 4.8716 3.0000 0.0000
O 6 5.5677 4.8715 4.5020 1.7320 1.7321 0.0000
O 7 3.6055 3.8982 2.1918 1.7321 4.5826 3.4641
C 8 2.0000 1.4142 1.4143 2.6457 3.6055 3.6055
C 9 3.6056 3.1196 2.5036 1.0000 2.6458 2.0000
C 10 4.0000 3.1623 3.1623 1.7320 1.7321 1.7320
C 11 2.6458 2.3942 1.5060 1.7320 3.4641 2.9999
C 12 2.6458 1.5060 2.3942 3.0000 3.0000 3.4641
C 13 3.6055 2.5036 3.1196 2.6457 2.0000 2.6457
C 14 1.0000 1.0000 1.0000 3.4641 4.5826 4.5826
C 15 5.0000 4.1231 4.1231 2.0000 1.0001 1.0000
C 16 4.3589 4.3813 2.9672 1.0000 4.0000 2.6457
C 17 5.2915 5.3785 3.8823 1.7320 4.5826 2.9999
H 18 2.6008 2.6815 1.2564 1.8397 4.0131 3.3533
H 19 2.6009 1.2564 2.6815 3.6200 3.3533 4.0130
H 20 4.0602 2.8388 3.6974 3.1408 1.7732 2.8292
H 21 5.1222 5.3720 3.7098 2.1114 5.0675 3.5504
H 22 5.8809 5.9972 4.4680 2.2901 5.0104 3.3532
H 23 5.5256 5.4559 4.1413 1.5200 4.1339 2.4824
H 24 6.1810 5.1218 5.4495 3.3533 0.6200 1.8397
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 2.6458 0.0000
C 9 2.0000 1.7320 0.0000
C 10 3.0000 2.0000 1.0000 0.0000
C 11 1.7321 1.0000 1.0000 1.7320 0.0000
C 12 3.4641 1.0000 2.0000 1.7320 1.7320 0.0000
C 13 3.6056 1.7320 1.7320 1.0000 2.0000 1.0000
C 14 3.0000 1.0001 2.6458 3.0000 1.7321 1.7321
C 15 3.6055 2.9999 1.7320 1.0000 2.6457 2.6457
C 16 1.0001 3.0000 1.7320 2.6457 2.0000 3.6055
C 17 1.7321 4.0000 2.6457 3.4641 3.0000 4.5826
H 18 1.2347 1.4158 1.4158 2.2901 0.6201 2.2901
H 19 4.0131 1.4158 2.6200 2.2901 2.2901 0.6200
H 20 4.2101 2.2901 2.2901 1.4158 2.6200 1.4158
H 21 1.5201 4.0478 2.9083 3.8121 3.0634 4.7390
H 22 2.2901 4.6200 3.2380 4.0130 3.6200 5.1927
H 23 2.1115 4.0478 2.5121 3.1995 3.0634 4.5067
H 24 5.0105 4.2100 3.1408 2.2901 4.0130 3.6200
C 13 C 14 C 15 C 16 C 17 H 18
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C 13 0.0000
C 14 2.6458 0.0000
C 15 1.7320 4.0000 0.0000
C 16 3.4641 3.6056 2.9999 0.0000
C 17 4.3589 4.5826 3.6055 1.0000 0.0000
H 18 2.6200 1.8397 3.1408 1.7733 2.7431 0.0000
H 19 1.4158 1.8397 3.1407 4.2100 5.1927 2.8059
H 20 0.6201 3.1409 1.8397 4.0130 4.8708 3.2401
H 21 4.6402 4.5067 4.0750 1.1766 0.6200 2.6913
H 22 4.9340 5.1927 4.0600 1.6200 0.6200 3.3533
H 23 4.1517 4.7390 3.1879 1.1766 0.6200 2.9283
H 24 2.6200 5.1928 1.4158 4.3433 4.8212 4.5380
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.6200 0.0000
H 21 5.3313 5.1887 0.0000
H 22 5.8050 5.4271 0.8768 0.0000
H 23 5.1259 4.6147 1.2400 0.8768 0.0000
H 24 3.9665 2.3715 5.3469 5.1927 4.3206 0.0000
ATOMIC CHARGES
F 1 -0.1659009559
F 2 -0.1659009559
F 3 -0.1659009559
O 4 -0.4251745964
O 5 -0.4770418666
O 6 -0.2449975056
O 7 -0.2507340610
C 8 0.0583198784
C 9 0.1460959795
C 10 0.1010679210
C 11 -0.0067781339
C 12 -0.0491127634
C 13 -0.0436610931
C 14 0.4175347291
C 15 0.3403856881
C 16 0.3092162192
C 17 0.0336433232
H 18 0.0659951361
H 19 0.0623273299
H 20 0.0626924635
H 21 0.0341715262
H 22 0.0341715262
H 23 0.0341715262
H 24 0.2954096409
BOND ANGLES
16 4 9 C2 O3 Car 120.001
4 9 10 O3 Car Car 120.001
4 9 11 O3 Car Car 120.001
9 4 16 Car O3 C2 120.001
4 16 17 O3 C2 C3 120.001
24 5 15 HO O3 C2 120.000
15 5 24 C2 O3 HO 120.000
12 8 11 Car Car Car 120.001
8 11 18 Car Car HC 119.997
14 8 11 C3 Car Car 119.998
8 11 18 Car Car HC 119.997
11 8 12 Car Car Car 120.001
8 12 13 Car Car Car 119.999
8 12 19 Car Car HC 120.001
14 8 12 C3 Car Car 120.001
8 12 13 Car Car Car 119.999
8 12 19 Car Car HC 120.001
11 8 14 Car Car C3 119.998
12 8 14 Car Car C3 120.001
11 9 10 Car Car Car 119.999
9 10 13 Car Car Car 120.001
9 10 15 Car Car C2 119.999
10 9 11 Car Car Car 119.999
9 11 18 Car Car HC 120.002
15 10 13 C2 Car Car 120.001
10 13 20 Car Car HC 119.997
13 10 15 Car Car C2 120.001
19 12 13 HC Car Car 120.001
12 13 20 Car Car HC 120.002
13 12 19 Car Car HC 120.001
22 17 21 HC C3 HC 90.000
23 17 21 HC C3 HC 179.974
21 17 22 HC C3 HC 90.000
23 17 22 HC C3 HC 90.000
21 17 23 HC C3 HC 179.974
22 17 23 HC C3 HC 90.000
TORSION ANGLES
16 4 9 10 179.974
16 4 9 11 0.026
9 4 16 7 0.026
9 4 16 17 179.974
24 5 15 6 0.026
24 5 15 10 179.974
12 8 11 9 0.026
12 8 11 18 179.974
14 8 11 9 179.974
14 8 11 18 0.026
11 8 12 13 0.026
11 8 12 19 179.974
14 8 12 13 179.974
14 8 12 19 0.026
11 8 14 1 179.974
11 8 14 2 179.974
11 8 14 3 0.026
12 8 14 1 0.026
12 8 14 2 0.026
12 8 14 3 179.974
4 9 10 13 179.974
4 9 10 15 0.026
11 9 10 13 0.026
11 9 10 15 179.974
4 9 11 8 179.974
4 9 11 18 0.026
10 9 11 8 0.026
10 9 11 18 179.974
9 10 13 12 0.026
9 10 13 20 179.974
15 10 13 12 179.974
15 10 13 20 0.026
9 10 15 5 179.974
9 10 15 6 0.026
13 10 15 5 0.026
13 10 15 6 179.974
8 12 13 10 0.026
8 12 13 20 179.974
19 12 13 10 179.974
19 12 13 20 0.026
4 16 17 21 179.974
4 16 17 22 180.000
4 16 17 23 0.026
7 16 17 21 0.026
7 16 17 22 180.000
7 16 17 23 179.974
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