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Asulam sodium salt |
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ID: API-45502 CAS:2302-17-2 Supplier:APIchem SMILES:S(=O)(=O)(NC(=O)OC)c1ccc(N)cc1.[Na+] ChemMol.com FORMULA: C8H10N2NaO4S
MASS: 253.2308
EXACT MASS: 253.0258971
TOTAL CHARGE: 1
INTERATOMIC DISTANCES
S 1 Na 2 O 3 O 4 O 5 O 6
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S 1 0.0000
Na 2 3.9546 0.0000
O 3 1.0000 4.9441 0.0000
O 4 1.0000 2.9720 2.0000 0.0000
O 5 2.6457 5.7080 2.5036 3.1196 0.0000
O 6 2.0000 5.8678 1.2393 2.9093 1.7320 0.0000
N 7 1.0000 4.2322 1.4142 1.4142 1.7320 1.7320
N 8 4.0000 5.1523 4.1231 4.1231 6.5574 5.2915
C 9 1.0000 3.9199 1.4142 1.4142 3.6055 2.6457
C 10 1.7321 3.1573 2.3942 1.5060 4.3589 3.6056
C 11 1.7320 4.8465 1.5060 2.3942 4.0000 2.6457
C 12 3.0000 4.5628 3.1623 3.1623 5.5678 4.3589
C 13 2.6458 3.5631 3.1197 2.5036 5.2915 4.3589
C 14 2.6457 5.1202 2.5036 3.1196 5.0000 3.6055
C 15 1.7320 5.2257 1.5060 2.3942 1.0000 1.0000
C 16 3.4641 6.7065 3.0880 4.0576 1.0000 2.0000
H 17 1.8397 2.5605 2.6815 1.2564 4.3318 3.8242
H 18 1.8396 5.3347 1.2564 2.6814 3.7289 2.2146
H 19 3.1408 3.3127 3.6974 2.8388 5.7745 4.9340
H 20 3.1407 5.7338 2.8387 3.6973 5.3371 3.8242
H 21 1.4158 3.8883 2.0195 1.3894 1.8397 2.2901
H 22 4.3433 4.9824 4.5759 4.3348 6.9530 5.7745
H 23 4.3433 5.7626 4.3348 4.5758 6.8179 5.4428
H 24 3.1995 6.7045 2.6744 3.9142 1.1766 1.4956
H 25 4.0130 7.3259 3.5449 4.6521 1.6200 2.3716
H 26 3.8121 6.7656 3.5620 4.2867 1.1766 2.5558
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 5.0000 0.0000
C 9 2.0000 3.0000 0.0000
C 10 2.6458 2.6458 1.0001 0.0000
C 11 2.6457 2.6457 1.0000 1.7321 0.0000
C 12 4.0000 1.0000 2.0000 1.7321 1.7320 0.0000
C 13 3.6056 1.7321 1.7321 1.0000 2.0000 1.0001
C 14 3.6055 1.7320 1.7320 2.0000 1.0000 1.0000
C 15 1.0000 5.5678 2.6457 3.4641 3.0000 4.5826
C 16 2.6457 7.2111 4.3589 5.1962 4.5826 6.2450
H 17 2.6009 3.1408 1.4158 0.6200 2.2901 2.2901
H 18 2.6008 3.1407 1.4157 2.2901 0.6200 2.2900
H 19 4.0601 1.8397 2.2901 1.4158 2.6200 1.4158
H 20 4.0601 1.8396 2.2900 2.6200 1.4158 1.4157
H 21 0.6201 5.3371 2.3716 2.8292 3.1408 4.3433
H 22 5.3371 0.6201 3.3533 2.8292 3.1408 1.4158
H 23 5.3371 0.6200 3.3533 3.1408 2.8292 1.4158
H 24 2.5121 6.7780 4.0203 4.9156 4.1339 5.8323
H 25 3.2380 7.6540 4.8708 5.7415 5.0104 6.7056
H 26 2.9083 7.6699 4.7545 5.5322 5.0675 6.6898
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 1.7321 0.0000
C 15 4.3589 4.0000 0.0000
C 16 6.0828 5.5678 1.7320 0.0000
H 17 1.4158 2.6200 3.5192 5.2330 0.0000
H 18 2.6200 1.4158 2.7431 4.2029 2.8059 0.0000
H 19 0.6200 2.2901 4.8708 6.6018 1.6200 3.2400
H 20 2.2901 0.6200 4.3433 5.8193 3.2400 1.6200
H 21 3.8242 4.0601 1.4158 2.8292 2.6457 3.1644
H 22 1.8397 2.2901 5.9770 7.6540 3.2380 3.6739
H 23 2.2901 1.8397 5.8193 7.4070 3.6739 3.2380
H 24 5.7523 5.1005 1.5200 0.6200 5.0213 3.7086
H 25 6.6019 5.9770 2.2901 0.6201 5.8081 4.5826
H 26 6.4560 6.0624 2.1114 0.6200 5.5067 4.7269
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.8059 0.0000
H 21 4.2100 4.5539 0.0000
H 22 1.7320 2.4522 5.6200 0.0000
H 23 2.4522 1.7320 5.7217 1.0739 0.0000
H 24 6.2987 5.3117 2.8250 7.2475 6.9383 0.0000
H 25 7.1371 6.1810 3.4458 8.1202 7.8144 0.8768
H 26 6.9472 6.3469 2.9659 8.0877 7.8967 1.2399
H 25 H 26
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H 25 0.0000
H 26 0.8769 0.0000
ATOMIC CHARGES
S 1 0.0000000000
Na 2 0.0000000000
O 3 0.0000000000
O 4 0.0000000000
O 5 0.0000000000
O 6 0.0000000000
N 7 0.0000000000
N 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
H 17 0.0000000000
H 18 0.0000000000
H 19 0.0000000000
H 20 0.0000000000
H 21 0.0000000000
H 22 0.0000000000
H 23 0.0000000000
H 24 0.0000000000
H 25 0.0000000000
H 26 0.0000000000
BOND ANGLES
4 1 3 O2 So2 O2 179.974
7 1 3 Nam So2 O2 90.000
9 1 3 Car So2 O2 90.000
3 1 4 O2 So2 O2 179.974
7 1 4 Nam So2 O2 90.000
9 1 4 Car So2 O2 90.000
3 1 7 O2 So2 Nam 90.000
1 7 15 So2 Nam C2 120.001
1 7 21 So2 Nam HC 119.997
4 1 7 O2 So2 Nam 90.000
1 7 15 So2 Nam C2 120.001
1 7 21 So2 Nam HC 119.997
9 1 7 Car So2 Nam 179.974
1 7 15 So2 Nam C2 120.001
1 7 21 So2 Nam HC 119.997
3 1 9 O2 So2 Car 90.000
1 9 10 So2 Car Car 119.998
1 9 11 So2 Car Car 120.001
4 1 9 O2 So2 Car 90.000
1 9 10 So2 Car Car 119.998
1 9 11 So2 Car Car 120.001
7 1 9 Nam So2 Car 179.974
1 9 10 So2 Car Car 119.998
1 9 11 So2 Car Car 120.001
16 5 15 C3 O3 C2 120.001
15 5 16 C2 O3 C3 120.001
5 16 24 O3 C3 HC 90.001
5 16 25 O3 C3 HC 179.974
5 16 26 O3 C3 HC 89.999
21 7 15 HC Nam C2 120.002
15 7 21 C2 Nam HC 120.002
22 8 12 HC Npl Car 119.997
8 12 13 Npl Car Car 119.998
8 12 14 Npl Car Car 120.001
23 8 12 HC Npl Car 120.002
8 12 13 Npl Car Car 119.998
8 12 14 Npl Car Car 120.001
12 8 22 Car Npl HC 119.997
23 8 22 HC Npl HC 120.001
12 8 23 Car Npl HC 120.002
22 8 23 HC Npl HC 120.001
11 9 10 Car Car Car 120.001
9 10 13 Car Car Car 119.998
9 10 17 Car Car HC 120.000
10 9 11 Car Car Car 120.001
9 11 14 Car Car Car 120.001
9 11 18 Car Car HC 119.998
17 10 13 HC Car Car 120.002
10 13 19 Car Car HC 120.002
13 10 17 Car Car HC 120.002
18 11 14 HC Car Car 120.002
11 14 20 Car Car HC 120.002
14 11 18 Car Car HC 120.002
14 12 13 Car Car Car 120.001
12 13 19 Car Car HC 120.000
13 12 14 Car Car Car 120.001
12 14 20 Car Car HC 119.998
25 16 24 HC C3 HC 89.995
26 16 24 HC C3 HC 179.974
24 16 25 HC C3 HC 89.995
26 16 25 HC C3 HC 90.005
24 16 26 HC C3 HC 179.974
25 16 26 HC C3 HC 90.005
TORSION ANGLES
3 1 7 15 0.026
3 1 7 21 179.974
4 1 7 15 179.974
4 1 7 21 0.026
9 1 7 15 180.000
9 1 7 21 180.000
3 1 9 10 179.974
3 1 9 11 0.026
4 1 9 10 0.026
4 1 9 11 179.974
7 1 9 10 180.000
7 1 9 11 180.000
16 5 15 6 0.026
16 5 15 7 179.974
15 5 16 24 0.026
15 5 16 25 0.026
15 5 16 26 179.974
1 7 15 5 179.974
1 7 15 6 0.026
21 7 15 5 0.026
21 7 15 6 179.974
22 8 12 13 0.026
22 8 12 14 179.974
23 8 12 13 179.974
23 8 12 14 0.026
1 9 10 13 179.974
1 9 10 17 0.026
11 9 10 13 0.026
11 9 10 17 179.974
1 9 11 14 179.974
1 9 11 18 0.026
10 9 11 14 0.026
10 9 11 18 179.974
9 10 13 12 0.026
9 10 13 19 179.974
17 10 13 12 179.974
17 10 13 19 0.026
9 11 14 12 0.026
9 11 14 20 179.974
18 11 14 12 179.974
18 11 14 20 0.026
8 12 13 10 179.974
8 12 13 19 0.026
14 12 13 10 0.026
14 12 13 19 179.974
8 12 14 11 179.974
8 12 14 20 0.026
13 12 14 11 0.026
13 12 14 20 179.974
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