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:


View large 3D structure

Molecular Formula: C7H7O2FS

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

PubChem Compound (CID): 4784
CAS Registry number: 329-98-6
MMCD: cq_03894
CAS Registry number: 329-98-6
EINECS: 206-350-2
KEGG Compound ID: C06747
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.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,