Mrv1909 02122004312D          

 20 19  0  0  0  0            999 V2000
   -4.6440   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.2062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
 16  5  1  0  0  0  0
  6 16  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02035

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCS(F)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3

> <INCHI_KEY>
QIVFMUVBIHIZAM-UHFFFAOYSA-N

> <FORMULA>
C16H33FO2S

> <MOLECULAR_WEIGHT>
308.495

> <EXACT_MASS>
308.218529195

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.220350194114424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecane-1-sulfonyl fluoride

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.328345707333333

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
84.67759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-glucose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02035

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01783

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexadecanesulfonyl fluoride

> <SYNONYMS>
1-Hexadecanesulfonyl fluoride; Hexadecane-1-sulfonyl fluoride

$$$$