BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Phenylmethanesulfonyl Fluoride

Graphical representations:

Phenylmethanesulfonyl fluoride image

Molecular Formula: C7 H7 O2 F S

Natural Isotopic Abundance Mass: 174.1926832

Mono-Isotopic Molecular Masses:

  • C12N14: 174.0150783589
  • C13N14: 181.0385622235
  • C12N15: 174.0150783589
  • C13N15: 181.0385622235

InCHi String: InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2

canonical and isomeric SMILES: C1=CC=C(C=C1)CS(=O)(=O)F

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
phenylmethanesulfonyl fluoride

PubChem Substance (SID):   111677881   152713   8968
PubChem Compound (CID):   4784
KEGG: Compound ID   C06747
CAS Registry IDs:   329-98-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 329-98-6   MMCD cq_03894   EINECS 206-350-2   NMRShiftDB 20200264   BioCyc CPD-5541   Beilstein Handbook Reference 3-11-00-00331   ChemIDplus 000329986   NIST 217428180

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.