447912
  -OEChem-05062414452D

 43 44  0     1  0  0  0  0  0999 V2000
    4.5981   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    3.8929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    1.4840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -2.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -0.8840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 39  1  0  0  0  0
 28 30  2  0  0  0  0
 28 40  1  0  0  0  0
 29 31  2  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6McBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQASAAADEzB2BQwwYIAAgKAAiRCQHDCABAhAgAIiBgIbIgIJiLAkZGEcAhkwAHI2AeQ0OMOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-<I>N</I>-(2,2,2-trifluoroethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-N-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
SGIWFELWJPNFDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
481.03941788

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12F9NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
481.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.03941788

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

> <PUBCHEM_BONDANNOTATIONS>
16  19  8
16  20  8
17  21  8
17  22  8
19  21  8
20  22  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$