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5-(N,N-DIMETHYLSULFAMOYL)-2-METHYLPHENYLBORONIC ACID
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ID: BP-10544
CAS:871332-99-9 Supplier:BroadPharm SMILES:S(=O)(=O)(c1cc([B](O)O)c(cc1)C)N(C)C FORMULA: C9H14BNO4S
MASS: 243.0878
EXACT MASS: 243.0736593
INTERATOMIC DISTANCES
S 1 C 2 C 3 C 4 B 5 N 6
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S 1 0.0000
C 2 1.5000 0.0000
C 3 2.5986 1.5008 0.0000
C 4 3.9689 2.5986 1.5000 0.0000
B 5 5.1951 3.9672 2.5965 1.4973 0.0000
N 6 1.5009 2.3802 2.6418 4.1402 5.0200 0.0000
O 7 1.4974 2.9862 4.0378 5.4524 6.6217 2.0251
O 8 1.5021 2.0233 3.5042 4.5680 5.9811 2.9922
C 9 4.5000 3.0000 2.5986 1.5008 2.5959 5.0981
C 10 2.5986 1.5008 2.6000 3.0017 4.4989 3.8104
C 11 3.9689 2.5986 3.0017 2.6000 3.9674 4.9680
O 12 6.5375 5.1951 3.9676 2.5965 1.5000 6.4895
O 13 5.4044 4.4953 2.9945 2.5917 1.4972 4.8042
C 14 2.5899 3.8006 4.1139 5.6046 6.3750 1.4918
C 15 2.5936 2.6366 1.9826 3.3024 3.8261 1.4967
C 16 6.0000 4.5000 3.9689 2.5986 2.9981 6.5500
O 7 O 8 C 9 C 10 C 11 O 12
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O 7 0.0000
O 8 2.0326 0.0000
C 9 5.9806 4.6118 0.0000
C 10 3.8679 2.1216 2.5986 0.0000
C 11 5.3278 3.6178 1.5008 1.5000 0.0000
O 12 8.0014 7.1492 2.9981 5.4075 4.4989 0.0000
O 13 6.6726 6.4865 3.9633 5.4040 5.1917 2.5965
C 14 2.1215 3.8667 6.5894 5.1437 6.3989 7.8662
C 15 3.5006 4.0360 4.5718 4.1173 4.8916 5.3258
C 16 7.4795 6.0503 1.5000 3.9689 2.5986 2.5959
O 13 C 14 C 15 C 16
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O 13 0.0000
C 14 5.9468 0.0000
C 15 3.3735 2.5925 0.0000
C 16 4.4953 8.0410 5.8844 0.0000
ATOMIC CHARGES
S 1 0.0000000000
C 2 0.0000000000
C 3 0.0000000000
C 4 0.0000000000
B 5 0.0000000000
N 6 0.0000000000
O 7 0.0000000000
O 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
O 12 0.0000000000
O 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
BOND ANGLES
4 9 11 Car Car Car 120.037
9 11 10 Car Car Car 119.982
11 9 4 Car Car Car 120.037
9 4 3 Car Car Car 119.982
TORSION ANGLES
3 2 1 6 0.026
3 2 1 7 179.974
3 2 1 8 179.974
10 2 1 6 179.974
10 2 1 7 0.026
10 2 1 8 0.026
4 3 2 1 179.974
4 3 2 10 0.026
5 4 3 2 179.974
9 4 3 2 0.026
12 5 4 3 179.974
12 5 4 9 0.026
13 5 4 3 0.026
13 5 4 9 179.974
14 6 1 2 179.974
14 6 1 7 0.026
14 6 1 8 0.026
15 6 1 2 0.026
15 6 1 7 179.974
15 6 1 8 179.974
16 9 11 10 179.974
4 9 11 10 0.026
11 10 2 1 179.974
11 10 2 3 0.026
9 11 10 2 0.026
11 9 4 3 0.026
11 9 4 5 179.974
16 9 4 3 179.974
16 9 4 5 0.026
CHIRAL ATOMS
S 1 is chiral: counterclockwise
N 6 is chiral: counterclockwise
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