Mrv1652306031607092D          

 33 34  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 12  1  0  0  0  0
 20 16  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  2  0  0  0  0
 24 16  1  0  0  0  0
 24 22  2  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 18  1  0  0  0  0
 27  7  1  0  0  0  0
 27  8  1  0  0  0  0
 27 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043674

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)CC(C)(C)C1=CC(=C(O)C=C1)S(=O)(=O)C1=C(O)C=CC(=C1)C(C)(C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O4S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)33(31,32)24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3

> <INCHI_KEY>
LMTGYJHIOQZSAA-UHFFFAOYSA-N

> <FORMULA>
C28H42O4S

> <MOLECULAR_WEIGHT>
474.7

> <EXACT_MASS>
474.280381006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.13035598047341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
9.66346945066667

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3982094911280925

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.759554881020414

> <JCHEM_PKA_STRONGEST_BASIC>
-6.686230277978351

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
137.33519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,2'-Sulfonylbis[4-(2,4,4-trimethyl-2-pentanyl)phenol]

> <CAS>
15452-89-8

$$$$