11207
  -OEChem-10051722583D

  8  7  0     0  0  0  0  0  0999 V2000
    0.0518    0.0001   -0.1072 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.0005    1.2828 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -1.2661   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    1.2667   -0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -0.0001    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -0.8973    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    0.8966    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    0.0002   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13058

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3

> <INCHI_KEY>
KNWQLFOXPQZGPX-UHFFFAOYSA-N

> <FORMULA>
CH3FO2S

> <MOLECULAR_WEIGHT>
98.09

> <EXACT_MASS>
97.983778674

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.952999648321615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfonyl fluoride

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.48256650499999987

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
15.4682

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoromethyl sulfone

> <JCHEM_VEBER_RULE>
1

$$$$