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2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
ID: BP-11207
CAS:27685-90-1
Supplier:BroadPharm

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SMILES:S(=O)(=O)(c1cc2oc(=O)[nH]c2cc1)Cl	
FORMULA: C7H4ClNO4S
MASS: 233.6290
EXACT MASS: 232.9549563
INTERATOMIC DISTANCES

              S   1      C   2      N   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    5.3200     0.0000 
   N   3    4.9815     1.2525     0.0000 
   O   4    4.4443     1.2515     2.0290     0.0000 
   C   5    3.3061     2.0234     2.0256     1.2540     0.0000 
   C   6    1.2500     4.1358     3.7337     3.3775     2.1634     0.0000 
   C   7    3.7500     2.0209     1.2511     2.0237     1.2471     2.5000 
   C   8    2.1634     3.2565     3.2079     2.2866     1.2500     1.2471 
   O   9    1.2500     5.7979     5.1974     5.1328     3.8975     1.7678 
   O  10    1.2500     5.1103     5.0737     4.0352     3.1297     1.7678 
   O  11    6.5422     1.2507     2.2294     2.2278     3.2361     5.3754 
  Cl  12    1.2500     6.5288     6.2302     5.5875     4.5061     2.5000 
   C  13    2.1676     4.1380     3.3779     3.7373     2.5014     1.2543 
   C  14    3.3088     3.2577     2.2853     3.2111     2.1667     2.1676 

              C   7      C   8      O   9      O  10      O  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1634     0.0000 
   O   9    3.9528     2.9901     0.0000 
   O  10    3.9528     1.8828     2.5000     0.0000 
   O  11    3.2337     4.4375     7.0481     6.2491     0.0000 
  Cl  12    5.0000     3.3061     1.7678     1.7678     7.7351     0.0000 
   C  13    2.1676     2.1667     1.8820     2.9966     5.3775     3.3088 
   C  14    1.2543     2.5014     3.1292     3.9025     4.4384     4.5081 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.2500     0.0000 



ATOMIC CHARGES
   S   1    0.0809728169
   C   2    0.4408455436
   N   3   -0.1713019477
   O   4   -0.4055059904
   C   5    0.1692749498
   C   6    0.1254105925
   C   7    0.1222339512
   C   8    0.0589801428
   O   9   -0.1529085394
   O  10   -0.1529085394
   O  11   -0.2207266433
  Cl  12    0.0603215932
   C  13    0.0215274618
   C  14    0.0237846085


BOND ANGLES
   6    1    9  Car  So2   O2     90.000
   6    1   10  Car  So2   O2     90.000
   6    1   12  Car  So2   Cl    179.974
   9    1   10   O2  So2   O2    179.974
   9    1   12   O2  So2   Cl     90.000
  10    1   12   O2  So2   Cl     90.000
   4    2   11   O2  Car   O2    125.843
   3    2    4  Nar  Car   O2    108.254
   3    2   11  Nar  Car   O2    125.903
   2    3    7  Car  Nar  Car    107.644
   2    4    5  Car   O2  Car    107.728
   4    5    8   O2  Car  Car    131.903
   4    5    7   O2  Car  Car    108.020
   7    5    8  Car  Car  Car    120.077
   1    6    8  So2  Car  Car    120.077
   1    6   13  So2  Car  Car    119.887
   8    6   13  Car  Car  Car    120.037
   3    7   14  Nar  Car  Car    131.610
   3    7    5  Nar  Car  Car    108.353
   5    7   14  Car  Car  Car    120.037
   5    8    6  Car  Car  Car    120.077
   6   13   14  Car  Car  Car    119.887
   7   14   13  Car  Car  Car    119.887


TORSION ANGLES
  11    2    4    5    179.974
   3    2    4    5      0.026
   2    3    7   14    179.974
   2    3    7    5      0.026
   2    4    5    8    179.974
   2    4    5    7      0.026
   4    5    8    6    179.974
   7    5    8    6      0.026
   8    6    1    9    179.974
   8    6    1   10      0.026
   8    6    1   12    180.000
  13    6    1    9      0.026
  13    6    1   10    179.974
  13    6    1   12    180.000
   3    7   14   13    179.974
   5    7   14   13      0.026
   5    8    6    1    179.974
   5    8    6   13      0.026
  14   13    6    1    179.974
  14   13    6    8      0.026
   7   14   13    6      0.026
   4    5    7    3      0.026
   4    5    7   14    179.974
   8    5    7    3    179.974
   8    5    7   14      0.026
   4    2    3    7      0.026
  11    2    3    7    179.974