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[4-(Methylsulfonyl)phenyl]hydrazine hydrochloride |
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ID: API-42736 CAS:877-66-7 Supplier:APIchem SMILES:S(=O)(=O)(c1ccc(NN)cc1)C ChemMol.com FORMULA: C7H10N2O2S
MASS: 186.2315
EXACT MASS: 186.0462986
INTERATOMIC DISTANCES
S 1 O 2 O 3 N 4 N 5 C 6
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S 1 0.0000
O 2 1.0000 0.0000
O 3 1.0000 2.0000 0.0000
N 4 4.0000 4.1231 4.1231 0.0000
N 5 4.5826 4.8716 4.5020 1.0001 0.0000
C 6 1.0000 1.4142 1.4142 3.0000 3.6056 0.0000
C 7 1.7321 2.3942 1.5060 2.6458 3.0000 1.0001
C 8 1.7320 1.5060 2.3942 2.6457 3.4641 1.0000
C 9 3.0000 3.1623 3.1623 1.0000 1.7321 2.0000
C 10 2.6458 3.1197 2.5036 1.7321 2.0000 1.7321
C 11 2.6457 2.5036 3.1196 1.7320 2.6458 1.7320
C 12 1.0000 1.4142 1.4142 5.0000 5.5678 2.0000
H 13 1.8397 2.6815 1.2564 3.1408 3.3533 1.4158
H 14 1.8396 1.2564 2.6814 3.1407 4.0130 1.4157
H 15 3.1408 3.6974 2.8388 1.8397 1.7732 2.2901
H 16 3.1407 2.8387 3.6973 1.8396 2.8292 2.2900
H 17 1.1766 1.0698 1.9038 5.0383 5.6972 2.0939
H 18 1.6200 1.9038 1.9038 5.6200 6.1810 2.6200
H 19 1.1766 1.9038 1.0698 5.0383 5.5055 2.0939
H 20 4.3433 4.3348 4.5758 0.6200 1.4158 3.3533
H 21 5.1927 5.4495 5.1218 1.4158 0.6200 4.2101
H 22 4.4187 4.8302 4.2093 1.4158 0.6200 3.4849
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.7321 1.7320 0.0000
C 10 1.0000 2.0000 1.0001 0.0000
C 11 2.0000 1.0000 1.0000 1.7321 0.0000
C 12 2.6458 2.6457 4.0000 3.6056 3.6055 0.0000
H 13 0.6200 2.2901 2.2901 1.4158 2.6200 2.6009
H 14 2.2901 0.6200 2.2900 2.6200 1.4158 2.6008
H 15 1.4158 2.6200 1.4158 0.6200 2.2901 4.0601
H 16 2.6200 1.4158 1.4157 2.2901 0.6200 4.0601
H 17 2.9083 2.5121 4.0478 3.8024 3.5086 0.6200
H 18 3.2380 3.2380 4.6200 4.2101 4.2100 0.6200
H 19 2.5121 2.9083 4.0478 3.5086 3.8024 0.6200
H 20 3.1408 2.8292 1.4158 2.2901 1.8397 5.3371
H 21 3.6200 4.0131 2.2901 2.6200 3.1408 6.1810
H 22 2.7431 3.5192 1.8397 1.7732 2.8292 5.3763
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.8059 0.0000
H 15 1.6200 3.2400 0.0000
H 16 3.2400 1.6200 2.8059 0.0000
H 17 2.9814 2.3257 4.3138 3.8896 0.0000
H 18 3.1408 3.1407 4.6469 4.6468 0.8768 0.0000
H 19 2.3258 2.9813 3.8896 4.3137 1.2400 0.8768
H 20 3.6739 3.2380 2.4522 1.7320 5.3107 5.9543
H 21 3.9665 4.5380 2.3716 3.2380 6.2978 6.7954
H 22 3.0000 4.1077 1.3800 3.1269 5.5703 5.9770
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 5.4346 0.0000
H 21 6.1249 1.6200 0.0000
H 22 5.2487 1.9436 1.0739 0.0000
ATOMIC CHARGES
S 1 -0.0058747991
O 2 -0.1696199145
O 3 -0.1696199145
N 4 -0.2829588578
N 5 -0.2565148797
C 6 0.0879816839
C 7 -0.0351131648
C 8 -0.0351131648
C 9 0.0410899860
C 10 -0.0378550691
C 11 -0.0378550691
C 12 0.0595825307
H 13 0.0637042432
H 14 0.0637042432
H 15 0.0636900518
H 16 0.0636900518
H 17 0.0467807332
H 18 0.0467807332
H 19 0.0467807332
H 20 0.1659708780
H 21 0.1403844825
H 22 0.1403844825
BOND ANGLES
3 1 2 O2 So2 O2 179.974
6 1 2 Car So2 O2 90.000
12 1 2 C3 So2 O2 90.000
2 1 3 O2 So2 O2 179.974
6 1 3 Car So2 O2 90.000
12 1 3 C3 So2 O2 90.000
2 1 6 O2 So2 Car 90.000
1 6 7 So2 Car Car 119.998
1 6 8 So2 Car Car 120.001
3 1 6 O2 So2 Car 90.000
1 6 7 So2 Car Car 119.998
1 6 8 So2 Car Car 120.001
12 1 6 C3 So2 Car 179.974
1 6 7 So2 Car Car 119.998
1 6 8 So2 Car Car 120.001
2 1 12 O2 So2 C3 90.000
1 12 17 So2 C3 HC 90.000
1 12 18 So2 C3 HC 179.974
1 12 19 So2 C3 HC 90.000
3 1 12 O2 So2 C3 90.000
1 12 17 So2 C3 HC 90.000
1 12 18 So2 C3 HC 179.974
1 12 19 So2 C3 HC 90.000
6 1 12 Car So2 C3 179.974
1 12 17 So2 C3 HC 90.000
1 12 18 So2 C3 HC 179.974
1 12 19 So2 C3 HC 90.000
9 4 5 Car Npl N3 119.998
4 5 21 Npl N3 HC 119.998
4 5 22 Npl N3 HC 120.000
20 4 5 HC Npl N3 120.000
4 5 21 Npl N3 HC 119.998
4 5 22 Npl N3 HC 120.000
5 4 9 N3 Npl Car 119.998
4 9 10 Npl Car Car 119.998
4 9 11 Npl Car Car 120.001
20 4 9 HC Npl Car 120.002
4 9 10 Npl Car Car 119.998
4 9 11 Npl Car Car 120.001
5 4 20 N3 Npl HC 120.000
9 4 20 Car Npl HC 120.002
22 5 21 HC N3 HC 120.002
21 5 22 HC N3 HC 120.002
8 6 7 Car Car Car 120.001
6 7 10 Car Car Car 119.998
6 7 13 Car Car HC 120.000
7 6 8 Car Car Car 120.001
6 8 11 Car Car Car 120.001
6 8 14 Car Car HC 119.998
13 7 10 HC Car Car 120.002
7 10 15 Car Car HC 120.002
10 7 13 Car Car HC 120.002
14 8 11 HC Car Car 120.002
8 11 16 Car Car HC 120.002
11 8 14 Car Car HC 120.002
11 9 10 Car Car Car 120.001
9 10 15 Car Car HC 120.000
10 9 11 Car Car Car 120.001
9 11 16 Car Car HC 119.998
18 12 17 HC C3 HC 90.000
19 12 17 HC C3 HC 179.974
17 12 18 HC C3 HC 90.000
19 12 18 HC C3 HC 90.000
17 12 19 HC C3 HC 179.974
18 12 19 HC C3 HC 90.000
TORSION ANGLES
2 1 6 7 179.974
2 1 6 8 0.026
3 1 6 7 0.026
3 1 6 8 179.974
12 1 6 7 180.000
12 1 6 8 180.000
2 1 12 17 0.026
2 1 12 18 180.000
2 1 12 19 179.974
3 1 12 17 179.974
3 1 12 18 180.000
3 1 12 19 0.026
6 1 12 17 180.000
6 1 12 18 180.000
6 1 12 19 180.000
9 4 5 21 179.974
9 4 5 22 0.026
20 4 5 21 0.026
20 4 5 22 179.974
5 4 9 10 0.026
5 4 9 11 179.974
20 4 9 10 179.974
20 4 9 11 0.026
1 6 7 10 179.974
1 6 7 13 0.026
8 6 7 10 0.026
8 6 7 13 179.974
1 6 8 11 179.974
1 6 8 14 0.026
7 6 8 11 0.026
7 6 8 14 179.974
6 7 10 9 0.026
6 7 10 15 179.974
13 7 10 9 179.974
13 7 10 15 0.026
6 8 11 9 0.026
6 8 11 16 179.974
14 8 11 9 179.974
14 8 11 16 0.026
4 9 10 7 179.974
4 9 10 15 0.026
11 9 10 7 0.026
11 9 10 15 179.974
4 9 11 8 179.974
4 9 11 16 0.026
10 9 11 8 0.026
10 9 11 16 179.974
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