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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL190503
CHEMBL190503
Compound Name PHENYLMETHYLSULFONYLFLUORIDE
ChEMBL Synonyms Phenylmethylsulfonyl Fluoride
Max Phase 0
Trade Names
Molecular Formula C7H7FO2S

Additional synonyms for CHEMBL190503 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FS(=O)(=O)Cc1ccccc1
Standard InChI InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
Standard InChI Key YBYRMVIVWMBXKQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL190503

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
174.2 174.0151 1.49 2 34.14 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.03 2.03 1 11 0.64

Structural Alerts

There are 14 structural alerts for CHEMBL190503. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YBYRMVIVWMBXKQ-UHFFFAOYSA-N
PubChem SID: 174006733 SID: 396084
Wikipedia PMSF

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL190503



ACToR 329-98-6
BindingDB 50171289
Brenda 44691 123090 129826 109736 147043 827 132631 31979 94724 159810 103921 132551 49350 94727 257 44690 20462 248 159526 160124 62704 1148 20461 46082 94723 30341 9370 101924 5602
ChEBI 8102
ChemicalBook CB9454820
eMolecules 530768
EPA CompTox Dashboard DTXSID6059819
FDA SRS 57KD15003I
IBM Patent System 8F5C41C4B4E179939790F3FCAEB5BFD1
KEGG Ligand C06747
LINCS LSM-37050
Mcule MCULE-4344160591
MolPort MolPort-000-158-676
Nikkaji J150.773G
NMRShiftDB 20200264
PubChem 4784
PubChem: Thomson Pharma 14818466
Selleck pmsf-phenylmethylsulfonyl-fluoride
SureChEMBL SCHEMBL24938
ZINC ZINC000008220691

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YBYRMVIVWMBXKQ-UHFFFAOYSA-N spacer
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