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Flusulfamide |
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ID: API-28697 CAS:106917-52-6 Supplier:APIchem SMILES:Clc1c(cc(S(=O)(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2)cc1)C(F)(F)F ChemMol.com FORMULA: C13H7Cl2F3N2O4S
MASS: 415.1719
EXACT MASS: 413.9455677
INTERATOMIC DISTANCES
Cl 1 Cl 2 S 3 F 4 F 5 F 6
------------------------------------------------------------------
Cl 1 0.0000
Cl 2 4.3589 0.0000
S 3 4.0000 1.7320 0.0000
F 4 2.6458 5.5677 4.3589 0.0000
F 5 2.9093 4.5020 3.0881 1.4142 0.0000
F 6 1.2394 4.8715 4.0576 1.4142 2.0000 0.0000
O 7 4.1231 0.7320 1.0000 5.0196 3.8730 4.4641
O 8 4.1231 2.7320 1.0000 3.8476 2.4641 3.8730
O 9 8.7178 4.3589 5.2915 9.6437 8.3709 9.1612
O 10 7.8102 3.6056 5.0000 9.1651 8.0335 8.4536
N 11 5.0000 2.0000 1.0000 5.1962 3.8476 5.0196
N 12 7.8102 3.4641 4.5826 8.8882 7.6684 8.3184
C 13 3.0000 2.0000 1.0000 3.6056 2.5036 3.1196
C 14 2.6458 3.0000 1.7321 2.6457 1.5060 2.3941
C 15 1.7321 3.6056 2.6458 2.0000 1.4142 1.4142
C 16 5.5678 1.7320 1.7320 6.0828 4.7754 5.7616
C 17 2.6457 1.7320 1.7320 4.0000 3.1623 3.1623
C 18 1.0000 3.4641 3.0000 2.6458 2.3942 1.5060
C 19 1.7320 2.6457 2.6457 3.6055 3.1196 2.5036
C 20 5.2915 1.0000 2.0000 6.2450 5.0533 5.6977
C 21 6.5574 2.6457 2.6457 6.9282 5.5742 6.7028
C 22 2.0000 4.5826 3.4641 1.0000 1.0000 1.0000
C 23 7.0000 2.6458 3.6056 7.9373 6.6936 7.4294
C 24 6.0828 1.7321 3.0000 7.2111 6.0446 6.5928
C 25 7.2111 3.0000 3.4641 7.8102 6.4863 7.4785
H 26 3.1408 3.3533 1.8397 2.6008 1.2564 2.6815
H 27 5.3371 2.6200 1.4158 5.2330 3.8386 5.2225
H 28 3.1407 1.2347 1.8396 4.6200 3.7556 3.7556
H 29 1.8396 2.8292 3.1407 4.0601 3.6973 2.8387
H 30 6.8179 3.1407 2.8292 6.9559 5.5680 6.8561
H 31 6.0634 1.8397 3.3533 7.4071 6.3131 6.6809
H 32 7.8144 3.6200 4.0130 8.3333 6.9873 8.0515
O 7 O 8 O 9 O 10 N 11 N 12
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O 7 0.0000
O 8 2.0000 0.0000
O 9 4.6981 5.9940 0.0000
O 10 4.1641 5.8873 1.7320 0.0000
N 11 1.4142 1.4142 4.5826 4.5826 0.0000
N 12 3.8822 5.3785 1.0000 1.0000 4.0000 0.0000
C 13 1.4142 1.4142 6.0828 5.5677 2.0000 5.2915
C 14 2.3942 1.5060 7.0000 6.5575 2.6458 6.2450
C 15 3.1197 2.5036 7.8103 7.2111 3.6056 7.0000
C 16 1.5060 2.3942 3.6056 3.6055 1.0000 3.0000
C 17 1.5060 2.3942 6.0828 5.2915 2.6457 5.1962
C 18 3.1623 3.1623 7.8102 7.0000 4.0000 6.9282
C 19 2.5036 3.1196 7.0000 6.0828 3.6055 6.0828
C 20 1.2393 2.9093 3.4641 3.0000 1.7320 2.6458
C 21 2.5036 3.1196 3.0000 3.4641 1.7320 2.6458
C 22 4.0576 3.0880 8.7178 8.1854 4.3589 7.9373
C 23 2.9671 4.3814 1.7320 1.7320 3.0000 1.0000
C 24 2.1918 3.8982 2.6457 2.0000 2.6458 1.7320
C 25 3.0880 4.0576 2.0000 2.6458 2.6457 1.7321
H 26 2.6815 1.2564 7.1151 6.8180 2.6009 6.4222
H 27 2.0195 1.3894 4.8213 5.0105 0.6201 4.3434
H 28 1.2564 2.6814 5.5843 4.7101 2.6008 4.6695
H 29 2.8387 3.6973 7.1151 6.0634 4.0601 6.1648
H 30 2.8890 3.1085 3.3533 4.0130 1.8397 3.1408
H 31 2.4442 4.3028 2.8292 1.7732 3.1408 1.8397
H 32 3.6933 4.5352 1.7733 2.8292 3.1407 1.8397
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0001 0.0000
C 15 1.7321 1.0000 0.0000
C 16 2.6457 3.4641 4.3589 0.0000
C 17 1.0000 1.7321 2.0000 3.0000 0.0000
C 18 2.0000 1.7321 1.0001 4.5826 1.7320 0.0000
C 19 1.7320 2.0000 1.7321 4.0000 1.0000 1.0000
C 20 2.6457 3.6056 4.3589 1.0000 2.6457 4.3589
C 21 3.6055 4.3589 5.2915 1.0000 4.0000 5.5678
C 22 2.6458 1.7320 1.0000 5.1962 3.0000 1.7321
C 23 4.3589 5.2916 6.0828 2.0000 4.3589 6.0828
C 24 3.6056 4.5827 5.2916 1.7321 3.4641 5.1962
C 25 4.3589 5.1962 6.0828 1.7320 4.5826 6.2450
H 26 1.4158 0.6200 1.4158 3.5192 2.2901 2.2901
H 27 2.3716 2.8292 3.8242 1.4158 3.1408 4.3433
H 28 1.4157 2.2901 2.6200 2.7431 0.6200 2.2900
H 29 2.2900 2.6200 2.2901 4.3433 1.4158 1.4157
H 30 3.8242 4.4727 5.4428 1.4158 4.3433 5.8193
H 31 3.8242 4.8213 5.4429 2.2901 3.5192 5.2330
H 32 4.9340 5.7415 6.6486 2.2901 5.1927 6.8428
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 3.6055 0.0000
C 21 5.0000 1.7320 0.0000
C 22 2.6458 5.2915 6.0828 0.0000
C 23 5.2915 1.7321 1.7321 7.0000 0.0000
C 24 4.3589 1.0001 2.0000 6.2450 1.0000 0.0000
C 25 5.5678 2.0000 1.0000 6.9282 1.0001 1.7321
H 26 2.6200 3.8242 4.3318 1.8397 5.4429 4.8213
H 27 4.0601 2.2901 1.8397 4.4726 3.3533 3.1409
H 28 1.4158 2.2146 3.7289 3.6200 3.8787 2.9436
H 29 0.6200 3.8242 5.3371 3.1408 5.4428 4.4727
H 30 5.3371 2.2900 0.6200 6.1648 2.2901 2.6200
H 31 4.3318 1.4158 2.6200 6.4222 1.4158 0.6200
H 32 6.1810 2.6200 1.4158 7.4716 1.4158 2.2901
C 25 H 26 H 27 H 28 H 29 H 30
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C 25 0.0000
H 26 5.2330 0.0000
H 27 2.8292 2.6457 0.0000
H 28 4.2029 2.8059 3.1644 0.0000
H 29 5.8193 3.2400 4.5539 1.6200 0.0000
H 30 1.4157 4.3589 1.7321 4.1416 5.7217 0.0000
H 31 2.2901 5.1242 3.6740 2.9436 4.3589 3.2400
H 32 0.6200 5.7415 3.2380 4.8212 6.4384 1.6199
H 31 H 32
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H 31 0.0000
H 32 2.8059 0.0000
ATOMIC CHARGES
Cl 1 -0.0829691290
Cl 2 -0.0813628048
S 3 0.0723988106
F 4 -0.1658484610
F 5 -0.1658484610
F 6 -0.1658484610
O 7 -0.1499682316
O 8 -0.1499682316
O 9 -0.5760388265
O 10 0.0414415302
N 11 -0.2148366228
N 12 0.0796417741
C 13 0.1091148386
C 14 -0.0220294857
C 15 0.0749107113
C 16 0.0667387623
C 17 -0.0336772395
C 18 0.0527127551
C 19 -0.0409841583
C 20 0.0696773584
C 21 -0.0314967619
C 22 0.4188186984
C 23 0.2746562661
C 24 0.0357185474
C 25 0.0174627147
H 26 0.0643010026
H 27 0.1737285672
H 28 0.0637503306
H 29 0.0632752635
H 30 0.0638969470
H 31 0.0700551145
H 32 0.0685768819
BOND ANGLES
8 3 7 O2 So2 O2 179.974
11 3 7 Npl So2 O2 90.000
13 3 7 Car So2 O2 90.000
7 3 8 O2 So2 O2 179.974
11 3 8 Npl So2 O2 90.000
13 3 8 Car So2 O2 90.000
7 3 11 O2 So2 Npl 90.000
3 11 16 So2 Npl Car 120.001
3 11 27 So2 Npl HC 119.997
8 3 11 O2 So2 Npl 90.000
3 11 16 So2 Npl Car 120.001
3 11 27 So2 Npl HC 119.997
13 3 11 Car So2 Npl 179.974
3 11 16 So2 Npl Car 120.001
3 11 27 So2 Npl HC 119.997
7 3 13 O2 So2 Car 90.000
3 13 14 So2 Car Car 119.998
3 13 17 So2 Car Car 120.001
8 3 13 O2 So2 Car 90.000
3 13 14 So2 Car Car 119.998
3 13 17 So2 Car Car 120.001
11 3 13 Npl So2 Car 179.974
3 13 14 So2 Car Car 119.998
3 13 17 So2 Car Car 120.001
27 11 16 HC Npl Car 120.002
11 16 20 Npl Car Car 119.999
11 16 21 Npl Car Car 120.001
16 11 27 Car Npl HC 120.002
17 13 14 Car Car Car 120.001
13 14 15 Car Car Car 119.998
13 14 26 Car Car HC 120.000
14 13 17 Car Car Car 120.001
13 17 19 Car Car Car 120.001
13 17 28 Car Car HC 119.998
26 14 15 HC Car Car 120.002
14 15 18 Car Car Car 119.998
14 15 22 Car Car C3 120.001
15 14 26 Car Car HC 120.002
22 15 18 C3 Car Car 120.001
15 18 19 Car Car Car 120.001
18 15 22 Car Car C3 120.001
21 16 20 Car Car Car 120.001
16 20 24 Car Car Car 120.001
20 16 21 Car Car Car 120.001
16 21 25 Car Car Car 120.001
16 21 30 Car Car HC 120.002
28 17 19 HC Car Car 120.002
17 19 29 Car Car HC 120.002
19 17 28 Car Car HC 120.002
30 21 25 HC Car Car 119.998
21 25 32 Car Car HC 120.001
25 21 30 Car Car HC 119.998
25 23 24 Car Car Car 119.998
23 24 31 Car Car HC 120.002
24 23 25 Car Car Car 119.998
23 25 32 Car Car HC 119.998
TORSION ANGLES
7 3 11 16 0.026
7 3 11 27 179.974
8 3 11 16 179.974
8 3 11 27 0.026
13 3 11 16 180.000
13 3 11 27 180.000
7 3 13 14 179.974
7 3 13 17 0.026
8 3 13 14 0.026
8 3 13 17 179.974
11 3 13 14 180.000
11 3 13 17 180.000
3 11 16 20 0.026
3 11 16 21 179.974
27 11 16 20 179.974
27 11 16 21 0.026
9 12 23 24 179.974
9 12 23 25 0.026
10 12 23 24 0.026
10 12 23 25 179.974
3 13 14 15 179.974
3 13 14 26 0.026
17 13 14 15 0.026
17 13 14 26 179.974
3 13 17 19 179.974
3 13 17 28 0.026
14 13 17 19 0.026
14 13 17 28 179.974
13 14 15 18 0.026
13 14 15 22 179.974
26 14 15 18 179.974
26 14 15 22 0.026
14 15 18 1 179.974
14 15 18 19 0.026
22 15 18 1 0.026
22 15 18 19 179.974
14 15 22 4 180.000
14 15 22 5 0.026
14 15 22 6 179.974
18 15 22 4 180.000
18 15 22 5 179.974
18 15 22 6 0.026
11 16 20 2 0.026
11 16 20 24 179.974
21 16 20 2 179.974
21 16 20 24 0.026
11 16 21 25 179.974
11 16 21 30 0.026
20 16 21 25 0.026
20 16 21 30 179.974
13 17 19 18 0.026
13 17 19 29 179.974
28 17 19 18 179.974
28 17 19 29 0.026
1 18 19 17 179.974
1 18 19 29 0.026
15 18 19 17 0.026
15 18 19 29 179.974
2 20 24 23 179.974
2 20 24 31 0.026
16 20 24 23 0.026
16 20 24 31 179.974
16 21 25 23 0.026
16 21 25 32 179.974
30 21 25 23 179.974
30 21 25 32 0.026
12 23 24 20 179.974
12 23 24 31 0.026
25 23 24 20 0.026
25 23 24 31 179.974
12 23 25 21 179.974
12 23 25 32 0.026
24 23 25 21 0.026
24 23 25 32 179.974
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