Benzenemethanesulfonyl fluoride (CED0001072)

Record Information
Version1.0
Creation Date2026-04-03 10:07:33 UTC
Update Date2026-08-24 07:02:14 UTC
Accession NumberCHEM063462
Identification
Common NameBenzenemethanesulfonyl fluoride
ClassSmall Molecule
Description
Benzenemethanesulfonyl fluoride is an organic compound with the formula C7H7F1O2S1 and an average molecular weight of 174.19 g/mol. Benzenemethanesulfonyl fluoride belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. In biological contexts, the compound functions as a protease inhibitor (PMC9604523), while it is used industrially as a softener and conditioner (PMC9604523). It is associated with thirteen recorded sources. Within household cleaning and consumer products, it is found in soap detergents, perfumes within detergents and soaps, bleaching agents, cigar cigarettes, and tobacco smoke filters. In the sector of electrical and electronic equipment, it is released from line transmission systems, television systems, hybrid capacitors, and electrodes. Additionally, it is present in food, cookware, and food processing, specifically during food preservation, the preparation of malt, fermentation processes for beer, and the preparation of wine or sparkling wine.
Contaminant Type
  • Human Neurotoxin
Chemical Structure
Synonyms
ValueSource
alpha-Toluenesulfonyl fluorideChEBI
alpha-Toluenesulphonyl fluorideChEBI
Benzenemethanesulfonyl fluorideChEBI
Phenylmethylsulfonyl fluorideChEBI
PMSFChEBI
a-Toluenesulfonyl fluorideGenerator
a-Toluenesulphonyl fluorideGenerator
Α-toluenesulfonyl fluorideGenerator
Α-toluenesulphonyl fluorideGenerator
Benzenemethanesulphonyl fluorideGenerator
Phenylmethylsulphonyl fluorideGenerator
PhenylmethylsulphonylfluorideGenerator
Fluoride, benzenemethanesulfonylMeSH
Fluoride, phenylmethanesulfonylMeSH
Fluoride, phenylmethylsulfonylMeSH
Phenylmethanesulfonyl fluorideMeSH
Chemical FormulaC7H7F1O2S1
Average Molecular Mass174.190 g/mol
Monoisotopic Mass174.015 g/mol
CAS Registry Number329-98-6
IUPAC Namephenylmethanesulfonyl fluoride
Traditional Namephenylmethylsulfonyl fluoride
SMILESFS(=O)(=O)CC1=CC=CC=C1
InChI IdentifierInChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChI KeyYBYRMVIVWMBXKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Sulfonyl
  • Sulfonyl halide
  • Sulfonyl fluoride
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP2.16ALOGPS
logP1.39ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)18.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.2 m³·mol⁻¹ChemAxon
Polarizability15.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-9000000000-4b9e01731ac125983171Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1900000000-06463e34dc1ea3125084Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9100000000-320c2683cec8824664bbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-bc818892e034dc849a79Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-a019375a54d3463b82e5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-3900000000-8eea9854a90c4b962d7cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9600000000-524d34a1110bda7e5a6cNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
272.0Log mg/kg[150:480]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)11.8331
Click to view 3D structureChymotrypsinogen AP00766Bos taurusPredicted (SEA)2.41333
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)179.053
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)214.319
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)124.092
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)23.6662
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)235.883
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)52.6261
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)312.487
Click to view 3D structureMast cell carboxypeptidase AP15088HumansPredicted (SEA)16.8933
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)166.208
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)17.3604
Click to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)409.331
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)54.4166
Click to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)81.8974
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)171.891
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)215.72
Click to view 3D structureCarboxypeptidase A1P00730Bos taurusPredicted (SEA)15.1806
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)152.351
Aldehyde dehydrogenase 1A1 structureClick to view 3D structureAldehyde dehydrogenase 1A1P00352HumansPredicted (SEA)14.0129
Click to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)77.6157
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)172.202
Click to view 3D structureCarbonic anhydrase 2P00921Bos taurusPredicted (SEA)48.1108
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)441.794
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)630.657
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0256652
FooDB IDFDB016982
Phenol Explorer IDNot Available
KNApSAcK IDC00002518
BiGG IDNot Available
BioCyc IDCPD-5541
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPhenylmethanesulfonylfluoride
Chemspider ID4620
ChEBI ID8102
PubChem Compound IDNot Available
Kegg Compound IDC06747
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23290539
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24211707