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Flazasulfuron |
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ID: API-28928 CAS:104040-78-0 Supplier:APIchem SMILES:S(=O)(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c1ncccc1C(F)(F)F ChemMol.com FORMULA: C13H12F3N5O5S
MASS: 407.3251
EXACT MASS: 407.0511242
INTERATOMIC DISTANCES
S 1 F 2 F 3 F 4 O 5 O 6
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S 1 0.0000
F 2 3.3602 0.0000
F 3 3.2660 1.4141 0.0000
F 4 2.0387 1.4142 1.9999 0.0000
O 5 1.0000 4.1852 3.8177 2.9595 0.0000
O 6 1.0000 2.6582 2.9595 1.2465 2.0000 0.0000
O 7 2.0000 5.3449 5.0550 4.0380 1.2393 2.9093
O 8 6.0827 9.2256 9.3483 7.8115 5.7275 6.5724
O 9 5.0000 8.3356 7.9298 7.0377 4.1641 5.8873
N 10 1.0000 4.0642 4.1852 2.6582 1.4143 1.4142
N 11 1.5321 3.7180 3.0022 2.7946 1.1737 2.3058
N 12 2.6457 5.7777 5.8998 4.3647 2.5036 3.1196
N 13 4.3588 7.4997 7.6222 6.0856 4.0664 4.8439
N 14 3.6055 6.9593 6.7708 5.5937 2.9671 4.3813
C 15 1.0000 2.8397 2.4120 1.8017 1.4143 1.4142
C 16 1.8794 2.0000 1.4142 1.4141 2.4120 1.8018
C 17 2.7224 2.3863 1.1738 2.3058 3.0022 2.7946
C 18 2.5322 1.0000 0.9999 1.0000 3.2660 2.0387
C 19 2.9595 3.3842 2.1385 3.1432 2.8966 3.3357
C 20 1.7320 5.0155 4.9958 3.6250 1.5060 2.3941
C 21 2.4953 3.9393 2.8968 3.3356 2.1384 3.1433
C 22 3.4641 6.7097 6.7268 5.3033 3.0881 4.0576
C 23 5.1961 8.4193 8.4582 7.0078 4.7753 5.7615
C 24 4.5825 7.9416 7.6998 6.5851 3.8822 5.3784
C 25 5.2914 8.6195 8.4932 7.2301 4.6980 5.9939
C 26 6.9282 10.1366 10.1899 8.7232 6.4863 7.4785
C 27 6.0000 9.3338 8.9064 8.0377 5.1582 6.8842
H 28 1.4157 4.0034 4.3326 2.5939 2.0195 1.3894
H 29 3.2567 2.1907 0.7970 2.4836 3.6061 3.1949
H 30 3.5761 3.7587 2.4108 3.6825 3.4635 3.9472
H 31 2.9473 4.5511 3.4636 3.9472 2.4106 3.6825
H 32 2.8292 5.7352 6.0053 4.3258 2.8891 3.1085
H 33 5.8808 9.2193 9.0606 7.8348 5.2519 6.6020
H 34 6.6399 9.9090 9.8835 8.5014 6.1271 7.2551
H 35 7.4716 10.7094 10.7254 9.2976 6.9873 8.0515
H 36 7.2580 10.3961 10.5239 8.9823 6.8827 7.7451
H 37 6.0319 9.3196 8.8017 8.0672 5.1354 6.9568
H 38 6.6200 9.9529 9.5144 8.6576 5.7756 7.5027
H 39 6.0318 9.3890 9.0524 8.0558 5.2546 6.8670
O 7 O 8 O 9 N 10 N 11 N 12
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O 7 0.0000
O 8 4.5826 0.0000
O 9 3.0000 3.4641 0.0000
N 10 1.7321 5.1962 4.5826 0.0000
N 11 2.2985 6.8659 4.9685 2.3864 0.0000
N 12 1.7320 3.4641 3.4641 1.7320 3.6755 0.0000
N 13 2.9999 1.7321 3.0000 3.4640 5.2272 1.7320
N 14 1.7320 3.0000 1.7321 3.0000 4.0122 1.7321
C 15 2.6458 7.0000 5.5678 2.0000 1.0001 3.6055
C 16 3.6457 7.9561 6.5520 2.8398 1.7321 4.5250
C 17 4.2267 8.7028 6.9674 3.7180 2.0000 5.3349
C 18 4.4642 8.5561 7.4300 3.3602 2.7224 5.0921
C 19 4.0185 8.5952 6.4986 3.9393 1.7321 5.3825
C 20 1.0000 4.3589 3.6055 1.0000 2.6762 1.0000
C 21 3.1396 7.7187 5.5047 3.3843 1.0000 4.6363
C 22 2.0000 2.6458 2.6458 2.6457 4.2400 1.0000
C 23 3.6055 1.0000 2.6458 4.3588 5.8985 2.6457
C 24 2.6457 2.6458 1.0000 4.0000 4.8544 2.6458
C 25 3.4640 1.7321 1.7320 4.5825 5.7369 3.0000
C 26 5.2915 1.0000 3.6055 6.0827 7.5900 4.3589
C 27 4.0000 3.6055 1.0000 5.5677 5.9291 4.3589
H 28 2.2900 5.2330 5.0104 0.6199 2.9127 1.8396
H 29 4.8363 9.2859 7.5871 4.2388 2.6200 5.8924
H 30 4.5397 9.1222 6.8803 4.5511 2.2901 5.9621
H 31 3.2276 7.7492 5.2927 3.7588 1.4158 4.8410
H 32 2.2901 3.5191 4.0130 1.8397 4.0373 0.6200
H 33 4.0130 1.8397 1.8397 5.1927 6.2584 3.6200
H 34 4.9080 1.1765 3.0148 5.8449 7.1990 4.1517
H 35 5.7745 1.6200 3.8242 6.6486 8.0686 4.9341
H 36 5.7166 1.1766 4.2047 6.3722 8.0099 4.6403
H 37 4.0478 4.2047 1.1766 5.6972 5.8024 4.6403
H 38 4.6200 3.8242 1.6200 6.1810 6.5306 4.9340
H 39 4.0477 3.0148 1.1766 5.5054 6.1163 4.1517
N 13 N 14 C 15 C 16 C 17 C 18
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N 13 0.0000
N 14 1.7320 0.0000
C 15 5.2915 4.3589 0.0000
C 16 6.2359 5.3574 1.0000 0.0000
C 17 7.0070 5.9584 1.7320 1.0000 0.0000
C 18 6.8240 6.1292 1.8794 1.0000 1.5320 0.0000
C 19 6.9587 5.7098 2.0000 1.7320 1.0000 2.4953
C 20 2.6457 2.0000 2.6458 3.5977 4.3646 4.2485
C 21 6.1267 4.7852 1.7321 2.0000 1.7321 2.9595
C 22 0.9999 1.0001 4.3589 5.3250 6.0571 5.9740
C 23 1.0000 2.0000 6.0827 7.0545 7.7669 7.7023
C 24 2.0000 1.0000 5.2915 6.2914 6.8359 7.0941
C 25 1.7321 1.7320 6.0827 7.0791 7.6903 7.8234
C 26 2.6458 3.6055 7.8103 8.7851 9.4849 9.4321
C 27 3.6055 2.6457 6.5575 7.5371 7.9229 8.4240
H 28 3.5191 3.3532 2.3716 3.0779 4.0227 3.4279
H 29 7.5811 6.5683 2.2900 1.4158 0.6200 1.5497
H 30 7.5086 6.2002 2.6200 2.2901 1.4158 2.9472
H 31 6.2243 4.7670 2.2901 2.6200 2.2901 3.5761
H 32 1.8396 2.2901 3.8242 4.6782 5.5516 5.1370
H 33 2.2901 2.2901 6.6486 7.6474 8.2296 8.4107
H 34 2.5121 3.1879 7.4843 8.4717 9.1287 9.1640
H 35 3.2381 4.0601 8.3334 9.3160 9.9895 9.9870
H 36 2.9084 4.0750 8.1703 9.1299 9.8673 9.7323
H 37 4.0751 2.9083 6.5047 7.4629 7.7742 8.3830
H 38 4.0601 3.2380 7.1725 8.1497 8.5204 9.0410
H 39 3.1879 2.5120 6.6677 7.6609 8.1163 8.5101
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 4.3832 0.0000
C 21 1.0001 3.6426 0.0000
C 22 5.9721 1.7321 5.1294 0.0000
C 23 7.6236 3.4641 6.7344 1.7320 0.0000
C 24 6.5035 3.0000 5.5420 1.7321 1.7321 0.0000
C 25 7.4198 3.6055 6.4761 2.0000 1.0001 1.0000
C 26 9.3044 5.1962 8.3901 3.4641 1.7321 3.0000
C 27 7.4113 4.5826 6.4123 3.4641 3.0000 1.7320
H 28 4.3637 1.4157 3.8978 2.8292 4.4726 4.3433
H 29 1.4157 4.9355 2.2901 6.6417 8.3585 7.4521
H 30 0.6200 4.9621 1.4158 6.5159 8.1419 6.9535
H 31 1.4158 3.8721 0.6200 5.2251 6.7534 5.4396
H 32 5.7005 1.4158 5.0234 1.4157 2.8291 3.1408
H 33 7.9177 4.2100 6.9577 2.6200 1.4158 1.4158
H 34 8.8964 4.9156 7.9618 3.1995 1.5201 2.4826
H 35 9.7698 5.7415 8.8376 4.0131 2.2901 3.3533
H 36 9.7349 5.5323 8.8411 3.8121 2.1115 3.5505
H 37 7.1969 4.7390 6.1976 3.8122 3.5505 2.1115
H 38 7.9876 5.1927 6.9876 4.0131 3.3533 2.2901
H 39 7.6698 4.5067 6.6778 3.1995 2.4825 1.5200
C 25 C 26 C 27 H 28 H 29 H 30
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C 25 0.0000
C 26 2.0000 0.0000
C 27 1.9999 3.4640 0.0000
H 28 4.8212 6.1647 5.9769 0.0000
H 29 8.3003 10.0806 8.5415 4.4936 0.0000
H 30 7.8915 9.8043 7.7620 4.9825 1.6199 0.0000
H 31 6.4055 8.3615 6.1545 4.3116 2.8059 1.6200
H 32 3.3532 4.4726 4.8707 1.7321 6.0783 6.2976
H 33 0.6200 1.7732 1.7732 5.4399 8.8432 8.3693
H 34 1.4956 0.6199 2.8441 5.9860 9.7327 9.3776
H 35 2.3717 0.6200 3.5191 6.7523 10.5909 10.2535
H 36 2.5558 0.6200 4.0840 6.3987 10.4537 10.2507
H 37 2.5558 4.0840 0.6200 6.1521 8.3881 7.5073
H 38 2.3716 3.5191 0.6200 6.5812 9.1381 8.3221
H 39 1.4955 2.8441 0.6199 5.8624 8.7363 8.0564
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 5.2819 0.0000
H 33 6.8492 3.9665 0.0000
H 34 7.9005 4.3481 1.1752 0.0000
H 35 8.7771 5.0728 2.0000 0.8768 0.0000
H 36 8.8420 4.6766 2.3825 1.2399 0.8768 0.0000
H 37 5.8887 5.1887 2.3825 3.4641 4.1309 4.7041
H 38 6.7081 5.4271 2.0000 2.9110 3.4641 4.1309
H 39 6.4690 4.6146 1.1752 2.2242 2.9109 3.4641
H 37 H 38 H 39
---------------------------------
H 37 0.0000
H 38 0.8768 0.0000
H 39 1.2400 0.8768 0.0000
ATOMIC CHARGES
S 1 0.0933747927
F 2 -0.1657740518
F 3 -0.1657740518
F 4 -0.1657740518
O 5 -0.1483637113
O 6 -0.1483637113
O 7 -0.2508012349
O 8 -0.4794715391
O 9 -0.4794715391
N 10 -0.1676272765
N 11 -0.2349172907
N 12 -0.2369121846
N 13 -0.1789374473
N 14 -0.1789374473
C 15 0.2087081112
C 16 0.1000059446
C 17 -0.0452395602
C 18 0.4206850397
C 19 -0.0429350972
C 20 0.3253383060
C 21 0.0298235777
C 22 0.2289464024
C 23 0.2225114662
C 24 0.2225114662
C 25 0.0615957393
C 26 0.0804121518
C 27 0.0804121518
H 28 0.1781863391
H 29 0.0624574618
H 30 0.0632783002
H 31 0.0830034953
H 32 0.1593293574
H 33 0.0724433052
H 34 0.0660461311
H 35 0.0660461311
H 36 0.0660461311
H 37 0.0660461311
H 38 0.0660461311
H 39 0.0660461311
BOND ANGLES
6 1 5 O2 So2 O2 179.974
10 1 5 Nam So2 O2 90.005
15 1 5 Car So2 O2 90.000
5 1 6 O2 So2 O2 179.974
10 1 6 Nam So2 O2 90.000
15 1 6 Car So2 O2 89.995
5 1 10 O2 So2 Nam 90.005
1 10 20 So2 Nam C2 119.996
1 10 28 So2 Nam HC 120.000
6 1 10 O2 So2 Nam 90.000
1 10 20 So2 Nam C2 119.996
1 10 28 So2 Nam HC 120.000
15 1 10 Car So2 Nam 179.974
1 10 20 So2 Nam C2 119.996
1 10 28 So2 Nam HC 120.000
5 1 15 O2 So2 Car 90.000
1 15 16 So2 Car Car 140.005
6 1 15 O2 So2 Car 89.995
1 15 16 So2 Car Car 140.005
10 1 15 Nam So2 Car 179.974
1 15 16 So2 Car Car 140.005
26 8 23 C3 O3 Car 120.002
8 23 25 O3 Car Car 119.997
23 8 26 Car O3 C3 120.002
8 26 34 O3 C3 HC 89.998
8 26 35 O3 C3 HC 179.974
8 26 36 O3 C3 HC 89.994
27 9 24 C3 O3 Car 119.999
9 24 25 O3 Car Car 119.999
24 9 27 Car O3 C3 119.999
9 27 37 O3 C3 HC 90.000
9 27 38 O3 C3 HC 179.974
9 27 39 O3 C3 HC 89.998
28 10 20 HC Nam C2 120.003
20 10 28 C2 Nam HC 120.003
21 11 15 Car Nar Car 119.998
11 15 16 Nar Car Car 120.001
15 11 21 Car Nar Car 119.998
11 21 31 Nar Car HC 120.002
22 12 20 Car Nam C2 120.002
32 12 20 HC Nam C2 120.006
20 12 22 C2 Nam Car 120.002
32 12 22 HC Nam Car 119.992
20 12 32 C2 Nam HC 120.006
22 12 32 Car Nam HC 119.992
23 13 22 Car Nar Car 120.004
22 13 23 Car Nar Car 120.004
13 23 25 Nar Car Car 119.995
24 14 22 Car Nar Car 120.001
22 14 24 Car Nar Car 120.001
14 24 25 Nar Car Car 119.996
18 16 17 C3 Car Car 99.997
16 17 19 Car Car Car 120.001
16 17 29 Car Car HC 120.002
17 16 18 Car Car C3 99.997
29 17 19 HC Car Car 119.998
17 19 21 Car Car Car 120.001
17 19 30 Car Car HC 120.001
19 17 29 Car Car HC 119.998
30 19 21 HC Car Car 119.998
19 21 31 Car Car HC 120.000
21 19 30 Car Car HC 119.998
35 26 34 HC C3 HC 90.007
36 26 34 HC C3 HC 179.974
34 26 35 HC C3 HC 90.007
36 26 35 HC C3 HC 90.000
34 26 36 HC C3 HC 179.974
35 26 36 HC C3 HC 90.000
38 27 37 HC C3 HC 89.991
39 27 37 HC C3 HC 179.974
37 27 38 HC C3 HC 89.991
39 27 38 HC C3 HC 90.011
37 27 39 HC C3 HC 179.974
38 27 39 HC C3 HC 90.011
TORSION ANGLES
5 1 10 20 0.026
5 1 10 28 179.974
6 1 10 20 179.974
6 1 10 28 0.026
15 1 10 20 179.974
15 1 10 28 0.026
5 1 15 11 0.026
5 1 15 16 179.974
6 1 15 11 179.974
6 1 15 16 0.026
10 1 15 11 179.974
10 1 15 16 0.026
26 8 23 13 179.974
26 8 23 25 0.026
23 8 26 34 0.026
23 8 26 35 179.974
23 8 26 36 179.974
27 9 24 14 179.974
27 9 24 25 0.026
24 9 27 37 179.974
24 9 27 38 179.974
24 9 27 39 0.026
1 10 20 7 0.026
1 10 20 12 179.974
28 10 20 7 179.974
28 10 20 12 0.026
21 11 15 1 179.974
21 11 15 16 0.026
15 11 21 19 0.026
15 11 21 31 179.974
22 12 20 7 0.026
22 12 20 10 179.974
32 12 20 7 179.974
32 12 20 10 0.026
20 12 22 13 179.974
20 12 22 14 0.026
32 12 22 13 0.026
32 12 22 14 179.974
23 13 22 12 179.974
23 13 22 14 0.026
22 13 23 8 179.974
22 13 23 25 0.026
24 14 22 12 179.974
24 14 22 13 0.026
22 14 24 9 179.974
22 14 24 25 0.026
1 15 16 17 179.974
1 15 16 18 0.026
11 15 16 17 0.026
11 15 16 18 179.974
15 16 17 19 0.026
15 16 17 29 179.974
18 16 17 19 179.974
18 16 17 29 0.026
15 16 18 2 0.026
15 16 18 3 179.974
15 16 18 4 0.026
17 16 18 2 179.974
17 16 18 3 0.026
17 16 18 4 179.974
16 17 19 21 0.026
16 17 19 30 179.974
29 17 19 21 179.974
29 17 19 30 0.026
17 19 21 11 0.026
17 19 21 31 179.974
30 19 21 11 179.974
30 19 21 31 0.026
8 23 25 24 179.974
8 23 25 33 0.026
13 23 25 24 0.026
13 23 25 33 179.974
9 24 25 23 179.974
9 24 25 33 0.026
14 24 25 23 0.026
14 24 25 33 179.974
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