PMSF
Athanor · official
C7H7FO2S · 174.19 g/mol
IUPAC name: phenylmethanesulfonyl fluoride
Also called phenylmethylsulfonyl fluoride, serine protease inhibitor
DangerToxic if swallowed · Causes severe skin burns and eye damageNames and identifiers
- IUPAC name
- phenylmethanesulfonyl fluoride
- Synonyms
- phenylmethylsulfonyl fluoride, serine protease inhibitor, Phenylmethylsulfonyl fluoride
+ 37 more
phenylmethanesulfonyl fluoride, Benzylsulfonyl fluoride, Benzenemethanesulfonyl fluoride, alpha-TOLUENESULFONYL FLUORIDE, Phenylmethylsulfonylfluoride, Benzylsulphonyl fluoride, DTXSID6059819, NSC-88499, 57KD15003I, CHEBI:8102, Fluoride, Phenylmethylsulfonyl, Fluoride, Phenylmethanesulfonyl, Fluoride, Benzenemethanesulfonyl, RefChem:861810, DTXCID2038605, 206-350-2, alpha-Toluenesulphonyl fluoride, MFCD00007424, NSC 88499, .alpha.-Toluenesulfonyl fluoride, PHENYLMETHANESULPHONYL FLUORIDE, CHEMBL190503, fluorobenzylsulfone, PHENYLMETHYLSULFONYL-FLUORIDE, Phenylmethylsulphonyl fluoride, EINECS 206-350-2, BRN 2088311, UNII-57KD15003I, PMSF Solution, a-Toluenesulfonyl Fluoride; Benzylsulfonyl Fluoride; NSC 88499; PMSF; Phenylmethanesulfonyl Fluoride, A-Toluenesulfonyl fluoride, WLN: WSF1R, bmse000752, PMSF [MI], phenylmethanesulfonylfluoride, NCIOpen2_001527, Phenylmethanesulfonyl fluroide
- Molecular formula
- C7H7FO2S
- Empirical formula
- C7H7FO2S
- Molecular weight
- 174.19 g/mol
- Exact mass
- 174.01508
- CAS number
- 329-98-6
- PubChem CID
- 4784
- Canonical SMILES
- C1=CC=C(C=C1)CS(=O)(=O)F
- Isomeric SMILES
- C1=CC=C(C=C1)CS(=O)(=O)F
- InChI
- InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
- InChIKey
- YBYRMVIVWMBXKQ-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 11
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0.14
- H-bond donors
- 0
- H-bond acceptors
- 2 computed here · PubChem 3
- Rotatable bonds
- 2
- TPSA (Ų)
- 34.1 computed here · PubChem 42.5
- Formal charge
- 0
- XLogP3
- 1.3 PubChem
- Complexity
- 199 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C48.27%
- H4.05%
- F10.91%
- O18.37%
- S18.41%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 1.49 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -2.13 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.03 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 174.2
- log P ≤ 5 (Crippen): 1.49
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 2
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Danger
Most widely reported: 103 company reports to ECHA. Source [1].
- Corrosive
- Acute toxicity
- H301Toxic if swallowed (99% of reports)
- H314Causes severe skin burns and eye damage (99% of reports)
Precautionary statements: P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501
Safety data sheets on the supplier’s page: Angene Chemical, Alfa Chemistry, MuseChem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 1H NMRSpectraBase (BRUKER AC-300)
- 13C NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase
- FTIRSpectraBase (KBr WAFER)
- ATR-IRSpectraBase (Bio-Rad FTS · ATR-Neat (DuraSamplIR II))
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.