Marvin  11290721562D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.1434   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  2  0  0  0  0
 10  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  6  2  0  0  0  0
  7  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <ID>
CHEBI:8102

> <NAME>
phenylmethanesulfonyl fluoride

> <DEFINITION>
An acyl fluoride with phenylmethanesulfonyl as the acyl group.

> <STAR>
3

> <SYNONYM>
PMSF; phenylmethylsulfonyl fluoride; Phenylmethanesulfonyl fluoride; Benzenemethanesulfonyl fluoride; alpha-toluenesulphonyl fluoride; alpha-toluenesulfonyl fluoride

> <IUPAC_NAME>
phenylmethanesulfonyl fluoride

> <FORMULA>
C7H7FO2S

> <MASS>
174.19368

> <MONOISOTOPIC_MASS>
174.01508

> <CHARGE>
0

> <SMILES>
FS(=O)(=O)Cc1ccccc1

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

> <INCHIKEY>
YBYRMVIVWMBXKQ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2088311

> <CAS_REGISTRY_NUMBER>
329-98-6

> <REAXYS_REGISTRY_NUMBER>
2088311

> <CHEMIDPLUS>
329-98-6

> <KEGG_COMPOUND_ACCESSION>
C06747

> <LINCS_ACCESSION>
LSM-37050

> <METACYC_ACCESSION>
CPD-5541

> <WIKIPEDIA_ACCESSION>
Phenylmethanesulfonylfluoride

> <PUBMED_CITATION>
23290539; 24211707

$$$$