44237404
  -OEChem-05072405212D

 49 50  0     0  0  0  0  0  0999 V2000
    6.3301   -1.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    4.3258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    2.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8389    1.9170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -5.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -4.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -2.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -3.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  1  0  0  0  0
  8 17  1  0  0  0  0
  8 49  1  0  0  0  0
 11 24  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44237404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6McBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQSAAADkyB2BAywYBAAgKAAiRCQHDCABAgAgAIiBgAbIgIJiKAkZGAcABk0AEI2AeQ0OEPmAAAAAAAAAAwAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19F6NO3S/c1-16(2,3)12-6-10-15(11-7-12)30(28,29)26-14-8-4-13(5-9-14)17(27,18(20,21)22)19(23,24)25/h4-11,26-27H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BQNYQKAQOAPYER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
455.09898361

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19F6NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
455.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.09898361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  18  8
13  19  8
18  22  8
19  23  8
20  27  8
20  28  8
21  22  8
21  23  8
24  29  8
24  30  8
27  29  8
28  30  8

$$$$