3572
  -OEChem-02112023313D

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M  END
> <DATABASE_ID>
DB02035

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QIVFMUVBIHIZAM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$