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1-Butanesulfonic acid |
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ID: API-45632 CAS:2386-47-2 Supplier:APIchem SMILES:S(=O)(=O)(O)CCCC ChemMol.com FORMULA: C4H10O3S
MASS: 138.1854
EXACT MASS: 138.0350652
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 C 5 C 6
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S 1 0.0000
O 2 1.0001 0.0000
O 3 1.0000 1.4142 0.0000
O 4 1.0000 1.4143 2.0000 0.0000
C 5 1.7320 2.6458 2.3941 1.5059 0.0000
C 6 1.0000 2.0000 1.4142 1.4142 1.0000 0.0000
C 7 2.6457 3.6055 3.1195 2.5035 1.0000 1.7320
C 8 3.4641 4.3590 4.0576 3.0880 1.7321 2.6458
H 9 1.4155 2.1997 2.2715 0.9207 0.6199 1.0812
H 10 2.1828 2.9967 2.9525 1.6767 0.6199 1.5967
H 11 1.5967 2.5913 1.7679 1.9933 1.0812 0.6199
H 12 1.0812 1.9884 0.9736 1.8412 1.5967 0.6199
H 13 3.1512 4.1347 3.4983 3.1019 1.5968 2.1829
H 14 2.4059 3.4019 2.7017 2.5054 1.0812 1.4155
H 15 3.1995 4.0204 3.9142 2.6744 1.5201 2.5121
H 16 4.0130 4.8708 4.6521 3.5449 2.2901 3.2380
H 17 3.8121 4.7546 4.2868 3.5620 2.1115 2.9083
H 18 1.4158 0.6200 1.3894 2.0195 3.1408 2.3716
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0001 0.0000
H 9 1.5967 2.1829 0.0000
H 10 1.0812 1.4156 0.7970 0.0000
H 11 1.4155 2.4060 1.4514 1.6887 0.0000
H 12 2.1828 3.1512 1.6887 2.2062 0.7970 0.0000
H 13 0.6200 1.0812 2.2063 1.6888 1.7321 2.5291
H 14 0.6199 1.5968 1.6887 1.4514 0.9350 1.7320
H 15 1.1766 0.6200 1.8217 1.0255 2.4199 3.0828
H 16 1.6200 0.6200 2.6726 1.8778 3.0231 3.7599
H 17 1.1767 0.6200 2.6420 1.9301 2.5475 3.3355
H 18 4.0601 4.8708 2.7513 3.5450 2.9108 2.2036
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 1.5200 1.7880 0.0000
H 16 1.6309 2.2128 0.8768 0.0000
H 17 0.8924 1.6344 1.2399 0.8768 0.0000
H 18 4.5512 3.7862 4.5703 5.4053 5.2279 0.0000
ATOMIC CHARGES
S 1 0.0797457007
O 2 -0.2539406263
O 3 -0.1473952945
O 4 -0.1473952945
C 5 -0.0314333050
C 6 0.0926319913
C 7 -0.0543567677
C 8 -0.0652279818
H 9 0.0281518533
H 10 0.0281518533
H 11 0.0525210251
H 12 0.0525210251
H 13 0.0263124234
H 14 0.0263124234
H 15 0.0229780927
H 16 0.0229780927
H 17 0.0229780927
H 18 0.2444666962
BOND ANGLES
3 1 2 O2 So2 O3 89.997
1 2 18 So2 O3 HO 120.000
4 1 2 O2 So2 O3 90.003
1 2 18 So2 O3 HO 120.000
6 1 2 C3 So2 O3 179.974
1 2 18 So2 O3 HO 120.000
2 1 3 O3 So2 O2 89.997
4 1 3 O2 So2 O2 179.974
6 1 3 C3 So2 O2 90.000
2 1 4 O3 So2 O2 90.003
3 1 4 O2 So2 O2 179.974
6 1 4 C3 So2 O2 90.000
2 1 6 O3 So2 C3 179.974
1 6 11 So2 C3 HC 160.002
1 6 12 So2 C3 HC 80.000
3 1 6 O2 So2 C3 90.000
1 6 11 So2 C3 HC 160.002
1 6 12 So2 C3 HC 80.000
4 1 6 O2 So2 C3 90.000
1 6 11 So2 C3 HC 160.002
1 6 12 So2 C3 HC 80.000
7 5 6 C3 C3 C3 119.999
5 6 11 C3 C3 HC 80.000
5 6 12 C3 C3 HC 160.002
9 5 6 HC C3 C3 80.000
5 6 11 C3 C3 HC 80.000
5 6 12 C3 C3 HC 160.002
10 5 6 HC C3 C3 160.002
5 6 11 C3 C3 HC 80.000
5 6 12 C3 C3 HC 160.002
6 5 7 C3 C3 C3 119.999
5 7 8 C3 C3 C3 120.001
5 7 13 C3 C3 HC 160.009
5 7 14 C3 C3 HC 80.000
9 5 7 HC C3 C3 160.002
5 7 8 C3 C3 C3 120.001
5 7 13 C3 C3 HC 160.009
5 7 14 C3 C3 HC 80.000
10 5 7 HC C3 C3 80.000
5 7 8 C3 C3 C3 120.001
5 7 13 C3 C3 HC 160.009
5 7 14 C3 C3 HC 80.000
6 5 9 C3 C3 HC 80.000
7 5 9 C3 C3 HC 160.002
10 5 9 HC C3 HC 80.002
6 5 10 C3 C3 HC 160.002
7 5 10 C3 C3 HC 80.000
9 5 10 HC C3 HC 80.002
12 6 11 HC C3 HC 80.002
11 6 12 HC C3 HC 80.002
13 7 8 HC C3 C3 79.990
7 8 15 C3 C3 HC 89.996
7 8 16 C3 C3 HC 179.974
7 8 17 C3 C3 HC 90.004
14 7 8 HC C3 C3 159.999
7 8 15 C3 C3 HC 89.996
7 8 16 C3 C3 HC 179.974
7 8 17 C3 C3 HC 90.004
8 7 13 C3 C3 HC 79.990
14 7 13 HC C3 HC 80.009
8 7 14 C3 C3 HC 159.999
13 7 14 HC C3 HC 80.009
16 8 15 HC C3 HC 90.000
17 8 15 HC C3 HC 179.974
15 8 16 HC C3 HC 90.000
17 8 16 HC C3 HC 90.000
15 8 17 HC C3 HC 179.974
16 8 17 HC C3 HC 90.000
TORSION ANGLES
3 1 2 18 0.026
4 1 2 18 179.974
6 1 2 18 0.026
2 1 6 5 179.974
2 1 6 11 0.026
2 1 6 12 0.026
3 1 6 5 179.974
3 1 6 11 0.026
3 1 6 12 0.026
4 1 6 5 0.026
4 1 6 11 179.974
4 1 6 12 179.974
7 5 6 1 179.974
7 5 6 11 0.026
7 5 6 12 0.026
9 5 6 1 0.026
9 5 6 11 179.974
9 5 6 12 179.974
10 5 6 1 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 0.026
5 7 8 17 179.974
13 7 8 15 179.974
13 7 8 16 179.974
13 7 8 17 0.026
14 7 8 15 179.974
14 7 8 16 179.974
14 7 8 17 0.026
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