NMPC 108-1-Octadecanesulphonyl chloride (66281)
 OpenBabel01112401303D

 59 58  0  0  0  0  0  0  0  0999 V2000
    1.6787    0.6533   -0.7719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    0.3744   -0.0570 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    1.0480   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    0.7954    1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -7.4194   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -5.9750   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -8.3835   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -5.4436    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -8.4223   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -5.4054    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -8.9234   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -4.4694   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444  -10.3514   -1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -3.0216   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703  -11.3682   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -2.3917    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890  -11.4656   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -2.2057    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026  -11.9524   -1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -1.3571   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447  -13.3344   -2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893  -14.4156   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -7.7253   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -7.4898   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -5.8926   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -5.3427   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -9.3815   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -8.1117    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -6.0506    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -4.4506    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -9.0481    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -7.4320    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -6.4088    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -5.1091    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -8.8564   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -8.2589   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -4.8197   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -4.5253   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483  -10.6271   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571  -10.3988   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -2.9650   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -2.4379   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454  -12.3461   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272  -11.1151    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -3.0017    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -1.4347    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197  -12.1282    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065  -10.4929   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -3.1924    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -1.7772    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817  -11.9744   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602  -11.2316   -2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -1.7146   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772   -1.4061   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912  -13.5890   -3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841  -13.3193   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474  -14.4511   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044  -15.3944   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012  -14.2467   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
66281

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
310

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAIAAAAAAHBAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octadecane-1-sulfonyl chloride

>  <PUBCHEM_IUPAC_CAS_NAME>
1-octadecanesulfonyl chloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
octadecane-1-sulfonyl chloride

>  <PUBCHEM_IUPAC_NAME>
octadecane-1-sulfonyl chloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecane-1-sulfonyl chloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadecane-1-sulfonyl chloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H37ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VDRWNKIQBYUKGD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
9.2

>  <PUBCHEM_EXACT_MASS>
352.2202793

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H37ClO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
353.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCS(=O)(=O)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCS(=O)(=O)Cl

>  <PUBCHEM_CACTVS_TPSA>
42.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.2202793

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
