Sign In Join Free

Products Information

2-(5-chlorobenzo[b]thiophen-3-yl)acetic acid
2-(5-chlorobenzo[b]thiophen-3-yl)acetic acid
ID: BP-11257
CAS:17266-30-7
Supplier:BroadPharm

Get a quote


SMILES:c1(c2c(sc1)ccc(c2)Cl)CC(=O)O	
FORMULA: C10H7ClO2S
MASS: 226.6794
EXACT MASS: 225.9855281
INTERATOMIC DISTANCES

              C   1      C   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2519     0.0000 
   S   3    2.0218     2.0195     0.0000 
   C   4    1.2480     2.0180     1.2459     0.0000 
   C   5    2.0256     1.2507     1.2478     2.0185     0.0000 
   C   6    1.2478     2.2267     3.2325     2.2278     3.2349     0.0000 
   C   7    2.1981     3.3721     3.8783     2.6697     4.2058     1.2553 
   C   8    2.2877     1.2543     3.2071     3.2551     2.1708     2.8212 
   O   9    2.5498     3.7999     3.6246     2.3933     4.3063     2.1626 
   C  10    3.2079     2.1654     2.2833     3.2518     1.2500     4.3548 
   C  11    3.3795     2.1676     3.7338     4.1347     2.5050     4.0570 
   O  12    3.3240     4.3916     5.1118     3.9139     5.3495     2.1649 
   C  13    3.7339     2.5000     3.3750     4.1319     2.1654     4.6859 
  Cl  14    4.4471     3.3110     4.9823     5.3196     3.7557     4.9149 

              C   7      C   8      O   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.0736     0.0000 
   O   9    1.2451     4.7621     0.0000 
   C  10    5.4056     2.5050     5.5558     0.0000 
   C  11    5.3034     1.2500     5.9161     2.1708     0.0000 
   O  12    1.2463     4.8670     2.1620     6.5074     6.1169     0.0000 
   C  13    5.8680     2.1676     6.2518     1.2507     1.2543     6.8370 
  Cl  14    6.1679     2.1655     6.9226     3.3137     1.2508     6.8204 

              C  13     Cl  14
              ----------------------
   C  13    0.0000 
  Cl  14    2.1709     0.0000 



ATOMIC CHARGES
   C   1   -0.0039476342
   C   2    0.0039018457
   S   3   -0.0867553665
   C   4    0.0317162800
   C   5    0.0292278796
   C   6    0.1408812907
   C   7    0.3692360689
   C   8    0.0116055244
   O   9   -0.2452764179
   C  10    0.0073314494
   C  11    0.0576939544
   O  12   -0.2452764179
   C  13    0.0119057138
  Cl  14   -0.0822441703


BOND ANGLES
   2    1    4  Car  Car  Car    107.655
   2    1    6  Car  Car   C3    125.935
   4    1    6  Car  Car   C3    126.409
   1    2    5  Car  Car  Car    108.076
   1    2    8  Car  Car  Car    131.793
   5    2    8  Car  Car  Car    120.131
   4    3    5  Car   S2  Car    108.080
   1    4    3  Car  Car   S2    108.329
   2    5   10  Car  Car  Car    119.982
   2    5    3  Car  Car   S2    107.860
   3    5   10   S2  Car  Car    132.158
   1    6    7  Car   C3  Cac    122.837
   6    7    9   C3  Cac O.co2    119.740
   6    7   12   C3  Cac O.co2    119.862
   9    7   12 O.co2  Cac O.co2    120.398
   2    8   11  Car  Car  Car    119.887
   5   10   13  Car  Car  Car    119.982
   8   11   13  Car  Car  Car    119.887
   8   11   14  Car  Car   Cl    119.980
  13   11   14  Car  Car   Cl    120.133
  10   13   11  Car  Car  Car    120.131


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