4-Methylbenzenesulfonyl fluoride

HCID 9965
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Basic information

CAS
455-16-3
Standard SMILES
Cc1ccc(S(=O)(=O)F)cc1
InChIKey
IZZYABADQVQHLC-UHFFFAOYSA-N
Molecular formula
C7H7FO2S
Average molar mass
174.19 g/mol
Monoisotopic mass
174.01507868

Overview

inhibitor of peptide hydrolases; structure in second source

Names & identifiers

Preferred name
4-Methylbenzenesulfonyl fluoride
IUPAC
4-methylbenzenesulfonyl fluoride
English name
P-TOLUENESULFONYL FLUORIDE
Molecular formula
C7H7FO2S
Molecular weight
174.19

Names & synonyms

p-TOLUENESULFONYL FLUORIDE455-16-34-Methylbenzenesulfonyl fluoride4-Toluenesulfonyl fluorideBenzenesulfonyl fluoride, 4-methyl-alpha-tolylsulfonyl fluoridepara-toluenesulfonyl fluoridephenylmethane sulfonyl fluorideDTXSID00600144-PMSFRefChem:100547DTXCID4040422
Show more names
p-Fluorosulfonyltoluene4-TOLUENESULONYLCHLORIDE4-Toluensulfonyl fluoridetoluene-4-sulfonylfluoride
207-238-6Tosyl fluoridep-toluenesulfonylfluoride4-Tolylsulfonyl fluorideToluene-4-sulfonyl fluoride4-methylbenzene-1-sulfonyl fluoridep-Methylbenzenesulfonyl fluoridep-Toluenesulphonyl fluoride

Database identifiers

CAS
455-16-3
PubChem CID
9965
DTXSID
DTXSID0060014
EC Number
207-238-6
Nikkaji
J55H

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
42.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.74

Physicochemical properties

Melting point
41 · 41-42 °C(lit.)
Boiling point
112 °C16 · 112 °C16 mm Hg(lit.)
Density
1.2768 · 1.2768 (estimate)
Flash point
222 °F · 222 °F
storage temp.
2 · Storage temp. 2-8°C
form
solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

wgk
3
tsca
TSCA listed
rtecs
XT8050000
ridadr
UN 3261 8/PG 2
hs_code
29049095
Toxicity
rat,LD50,intraperitoneal,200mg/kg (200mg/kg),Nature. Vol. 173, Pg. 33, 1954.

Chemistry & industry

Pharmacology

MeSH Pharmacological ClassificationCompounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).

Uses & manufacturing

General Manufacturing InformationBenzenesulfonyl fluoride, 4-methyl-: INACTIVE
Applications · 3 items

UsesProtease inhibitor.

Usesp-Toluenesulfonyl fluoride is used for sulfonylation of organometallic reagents as a simple, one-step synthesis of sulfones. It is useful in the treatment of Alzheimers disease. It is used to study the DNS polymerase from spinach leaf extracts. It was used in isolation and separation of Pseudomonas aeruginosa membranes by density sucrose gradient centrifugation.

General Descriptionp-Toluenesulfonyl fluoride is a peroxygen bleach activator and is also useful in the treatment of Alzheimer′s disease.

Suppliers62 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

3 records
New reaction record

Compound notes

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