4784
  -OEChem-06231013072D

 18 18  0     0  0  0  0  0  0999 V2000
    3.7320    1.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8030    0.0000 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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4784

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
199

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMQBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAQADACEWACwAIAAAAKAAiBCAHBCAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenylmethanesulfonyl fluoride

> <PUBCHEM_IUPAC_CAS_NAME>
phenylmethanesulfonyl fluoride

> <PUBCHEM_IUPAC_NAME>
phenylmethanesulfonyl fluoride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenylmethanesulfonyl fluoride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenylmethanesulfonyl fluoride

> <PUBCHEM_NIST_INCHI>
InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2

> <PUBCHEM_NIST_INCHIKEY>
YBYRMVIVWMBXKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
174.015078

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7FO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
174.192683

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CS(=O)(=O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CS(=O)(=O)F

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.015078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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
3

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$