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N-Hydroxysulfosuccinimide sodium salt |
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ID: API-28668 CAS:106627-54-7 Supplier:APIchem SMILES:S(=O)(=O)([O-])C1CC(=O)N(O)C1=O.[Na+] ChemMol.com FORMULA: C4H4NNaO6S
MASS: 217.1324
EXACT MASS: 216.9657021
INTERATOMIC DISTANCES
S 1 Na 2 O 3 O 4 O 5 O 6
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S 1 0.0000
Na 2 1.7321 0.0000
O 3 1.0001 1.0000 0.0000
O 4 1.0000 1.5059 1.4142 0.0000
O 5 0.9999 2.3941 1.4142 1.9999 0.0000
O 6 2.1755 3.8233 2.8793 3.0418 1.4876 0.0000
O 7 3.5201 5.2267 4.4819 3.9455 3.3490 2.1756
O 8 3.5201 4.8529 4.4819 3.3490 3.9455 3.5202
N 9 2.5876 4.2636 3.5740 2.9488 2.5876 1.7820
C 10 1.0000 2.6458 2.0001 1.4142 1.4142 1.7820
C 11 1.7820 3.0883 2.7114 1.5992 2.4070 2.5876
C 12 1.7819 3.5128 2.7113 2.4069 1.5992 1.0000
C 13 2.5876 4.0553 3.5740 2.5876 2.9488 2.5876
H 14 0.9063 2.6332 1.8052 1.7107 0.8465 1.3312
H 15 1.5351 2.5634 2.3363 1.0576 2.3653 2.8881
H 16 2.2973 3.3786 3.1556 1.8779 3.0047 3.1853
H 17 4.0024 5.6753 4.9848 4.3232 3.9177 2.7929
O 7 O 8 N 9 C 10 C 11 C 12
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O 7 0.0000
O 8 2.1756 0.0000
N 9 1.0000 1.7820 0.0000
C 10 2.5876 2.5876 1.6180 0.0000
C 11 2.5876 1.7820 1.6180 1.0000 0.0000
C 12 1.7820 2.5876 1.0000 0.9999 1.6180 0.0000
C 13 1.7820 1.0000 1.0000 1.6180 0.9999 1.6180
H 14 2.6832 3.0990 1.8210 0.6200 1.6153 0.9063
H 15 3.1853 2.2972 2.1989 1.1202 0.6200 2.0014
H 16 2.8881 1.5350 2.0014 1.6117 0.6200 2.1989
H 17 0.6200 2.0051 1.4158 3.0316 2.8490 2.3266
C 13 H 14 H 15 H 16 H 17
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C 13 0.0000
H 14 2.1026 0.0000
H 15 1.6116 1.7042 0.0000
H 16 1.1201 2.2304 0.8298 0.0000
H 17 1.9172 3.2082 3.4669 3.0317 0.0000
ATOMIC CHARGES
S 1 0.0000000000
Na 2 0.0000000000
O 3 -1.0000000000
O 4 0.0000000000
O 5 0.0000000000
O 6 0.0000000000
O 7 0.0000000000
O 8 0.0000000000
N 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
H 14 0.0000000000
H 15 0.0000000000
H 16 0.0000000000
H 17 0.0000000000
BOND ANGLES
4 1 3 O2 Sac O- 89.997
5 1 3 O2 Sac O- 89.999
10 1 3 C3 Sac O- 179.974
3 1 4 O- Sac O2 89.997
5 1 4 O2 Sac O2 179.974
10 1 4 C3 Sac O2 90.000
3 1 5 O- Sac O2 89.999
4 1 5 O2 Sac O2 179.974
10 1 5 C3 Sac O2 90.005
3 1 10 O- Sac C3 179.974
1 10 11 Sac C3 C3 126.001
1 10 12 Sac C3 C2 125.999
1 10 14 Sac C3 HC 62.999
4 1 10 O2 Sac C3 90.000
1 10 11 Sac C3 C3 126.001
1 10 12 Sac C3 C2 125.999
1 10 14 Sac C3 HC 62.999
5 1 10 O2 Sac C3 90.005
1 10 11 Sac C3 C3 126.001
1 10 12 Sac C3 C2 125.999
1 10 14 Sac C3 HC 62.999
17 7 9 HO O3 Nam 120.002
7 9 12 O3 Nam C2 126.001
7 9 13 O3 Nam C2 126.001
9 7 17 Nam O3 HO 120.002
13 9 12 C2 Nam C2 107.997
12 9 13 C2 Nam C2 107.997
12 10 11 C2 C3 C3 108.000
10 11 13 C3 C3 C2 108.000
10 11 15 C3 C3 HC 84.001
10 11 16 C3 C3 HC 168.001
14 10 11 HC C3 C3 171.000
10 11 13 C3 C3 C2 108.000
10 11 15 C3 C3 HC 84.001
10 11 16 C3 C3 HC 168.001
11 10 12 C3 C3 C2 108.000
14 10 12 HC C3 C2 62.999
11 10 14 C3 C3 HC 171.000
12 10 14 C2 C3 HC 62.999
15 11 13 HC C3 C2 167.999
16 11 13 HC C3 C2 83.999
13 11 15 C2 C3 HC 167.999
16 11 15 HC C3 HC 84.001
13 11 16 C2 C3 HC 83.999
15 11 16 HC C3 HC 84.001
TORSION ANGLES
3 1 10 11 0.026
3 1 10 12 179.974
3 1 10 14 179.974
4 1 10 11 0.026
4 1 10 12 179.974
4 1 10 14 179.974
5 1 10 11 179.974
5 1 10 12 0.026
5 1 10 14 0.026
17 7 9 12 179.974
17 7 9 13 0.026
7 9 12 6 0.026
7 9 12 10 179.974
13 9 12 6 179.974
13 9 12 10 0.026
7 9 13 8 0.026
7 9 13 11 179.974
12 9 13 8 179.974
12 9 13 11 0.026
1 10 11 13 179.974
1 10 11 15 0.026
1 10 11 16 0.026
12 10 11 13 0.026
12 10 11 15 179.974
12 10 11 16 179.974
14 10 11 13 0.026
14 10 11 15 179.974
14 10 11 16 179.974
1 10 12 6 0.026
1 10 12 9 179.974
11 10 12 6 179.974
11 10 12 9 0.026
14 10 12 6 0.026
14 10 12 9 179.974
10 11 13 8 179.974
10 11 13 9 0.026
15 11 13 8 0.026
15 11 13 9 179.974
16 11 13 8 0.026
16 11 13 9 179.974
CHIRAL ATOMS
C 10 is chiral: counterclockwise
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