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1-Butanesulfonyl chloride |
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ID: API-45636 CAS:2386-60-9 Supplier:APIchem SMILES:ClS(=O)(=O)CCCC ChemMol.com FORMULA: C4H9ClO2S
MASS: 156.6311
EXACT MASS: 156.0011782
INTERATOMIC DISTANCES
Cl 1 S 2 O 3 O 4 C 5 C 6
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Cl 1 0.0000
S 2 1.0000 0.0000
O 3 1.4142 1.0000 0.0000
O 4 1.4142 1.0000 2.0000 0.0000
C 5 2.6458 1.7321 2.3942 1.5060 0.0000
C 6 2.0000 1.0000 1.4142 1.4142 1.0001 0.0000
C 7 3.6055 2.6458 3.1196 2.5036 1.0000 1.7321
C 8 4.3589 3.4641 4.0576 3.0880 1.7320 2.6458
H 9 2.1997 1.4156 2.2716 0.9208 0.6199 1.0812
H 10 2.9967 2.1829 2.9526 1.6768 0.6199 1.5968
H 11 2.5913 1.5968 1.7680 1.9934 1.0812 0.6200
H 12 1.9884 1.0812 0.9736 1.8412 1.5968 0.6199
H 13 4.1346 3.1512 3.4983 3.1019 1.5967 2.1829
H 14 3.4019 2.4060 2.7018 2.5055 1.0812 1.4156
H 15 4.0203 3.1995 3.9142 2.6744 1.5200 2.5121
H 16 4.8708 4.0131 4.6522 3.5450 2.2901 3.2380
H 17 4.7545 3.8121 4.2868 3.5620 2.1114 2.9083
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
H 9 1.5967 2.1828 0.0000
H 10 1.0812 1.4155 0.7970 0.0000
H 11 1.4155 2.4059 1.4514 1.6887 0.0000
H 12 2.1829 3.1512 1.6888 2.2063 0.7971 0.0000
H 13 0.6199 1.0812 2.2062 1.6887 1.7320 2.5291
H 14 0.6199 1.5967 1.6887 1.4514 0.9350 1.7321
H 15 1.1766 0.6200 1.8216 1.0254 2.4199 3.0828
H 16 1.6200 0.6201 2.6726 1.8778 3.0231 3.7600
H 17 1.1766 0.6200 2.6419 1.9300 2.5474 3.3355
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 0.7970 0.0000
H 15 1.5200 1.7879 0.0000
H 16 1.6309 2.2128 0.8769 0.0000
H 17 0.8924 1.6343 1.2399 0.8768 0.0000
ATOMIC CHARGES
Cl 1 0.0545601431
S 2 0.0509179418
O 3 -0.1581013325
O 4 -0.1581013325
C 5 -0.0324745355
C 6 0.0822057972
C 7 -0.0543935289
C 8 -0.0652284676
H 9 0.0281153774
H 10 0.0281153774
H 11 0.0514131885
H 12 0.0514131885
H 13 0.0263119553
H 14 0.0263119553
H 15 0.0229780908
H 16 0.0229780908
H 17 0.0229780908
BOND ANGLES
4 2 3 O2 So2 O2 179.974
6 2 3 C3 So2 O2 90.000
3 2 4 O2 So2 O2 179.974
6 2 4 C3 So2 O2 90.000
3 2 6 O2 So2 C3 90.000
2 6 11 So2 C3 HC 160.009
2 6 12 So2 C3 HC 80.000
4 2 6 O2 So2 C3 90.000
2 6 11 So2 C3 HC 160.009
2 6 12 So2 C3 HC 80.000
7 5 6 C3 C3 C3 120.001
5 6 11 C3 C3 HC 79.990
5 6 12 C3 C3 HC 159.999
9 5 6 HC C3 C3 79.997
5 6 11 C3 C3 HC 79.990
5 6 12 C3 C3 HC 159.999
10 5 6 HC C3 C3 159.999
5 6 11 C3 C3 HC 79.990
5 6 12 C3 C3 HC 159.999
6 5 7 C3 C3 C3 120.001
5 7 8 C3 C3 C3 119.999
5 7 13 C3 C3 HC 160.002
5 7 14 C3 C3 HC 80.000
9 5 7 HC C3 C3 160.002
5 7 8 C3 C3 C3 119.999
5 7 13 C3 C3 HC 160.002
5 7 14 C3 C3 HC 80.000
10 5 7 HC C3 C3 80.000
5 7 8 C3 C3 C3 119.999
5 7 13 C3 C3 HC 160.002
5 7 14 C3 C3 HC 80.000
6 5 9 C3 C3 HC 79.997
7 5 9 C3 C3 HC 160.002
10 5 9 HC C3 HC 80.002
6 5 10 C3 C3 HC 159.999
7 5 10 C3 C3 HC 80.000
9 5 10 HC C3 HC 80.002
12 6 11 HC C3 HC 80.009
11 6 12 HC C3 HC 80.009
13 7 8 HC C3 C3 80.000
7 8 15 C3 C3 HC 89.999
7 8 16 C3 C3 HC 179.974
7 8 17 C3 C3 HC 90.001
14 7 8 HC C3 C3 160.002
7 8 15 C3 C3 HC 89.999
7 8 16 C3 C3 HC 179.974
7 8 17 C3 C3 HC 90.001
8 7 13 C3 C3 HC 80.000
14 7 13 HC C3 HC 80.002
8 7 14 C3 C3 HC 160.002
13 7 14 HC C3 HC 80.002
16 8 15 HC C3 HC 90.005
17 8 15 HC C3 HC 179.974
15 8 16 HC C3 HC 90.005
17 8 16 HC C3 HC 89.995
15 8 17 HC C3 HC 179.974
16 8 17 HC C3 HC 89.995
TORSION ANGLES
1 2 6 5 180.000
1 2 6 11 180.000
1 2 6 12 180.000
3 2 6 5 179.974
3 2 6 11 0.026
3 2 6 12 0.026
4 2 6 5 0.026
4 2 6 11 179.974
4 2 6 12 179.974
7 5 6 2 179.974
7 5 6 11 0.026
7 5 6 12 0.026
9 5 6 2 0.026
9 5 6 11 179.974
9 5 6 12 179.974
10 5 6 2 0.026
10 5 6 11 179.974
10 5 6 12 179.974
6 5 7 8 179.974
6 5 7 13 0.026
6 5 7 14 0.026
9 5 7 8 0.026
9 5 7 13 179.974
9 5 7 14 179.974
10 5 7 8 0.026
10 5 7 13 179.974
10 5 7 14 179.974
5 7 8 15 0.026
5 7 8 16 179.974
5 7 8 17 179.974
13 7 8 15 179.974
13 7 8 16 0.026
13 7 8 17 0.026
14 7 8 15 179.974
14 7 8 16 0.026
14 7 8 17 0.026
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