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Phenylmethylsulfonyl fluoride

CAT: 0926-P-4170-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0926-P-4170-01Size:100 g
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CAS Number
329-98-6
Synonyms
Phenylmethanesulfonyl fluoride; alpha-Toluenesulfonyl fluoride
MDL Number
MFCD00007424
Smiles
C1=CC=C (C=C1) CS (=O) (=O) F
Molecular Formula
C7H7FO2S
Molecular Weight
174.20 g/mol
Controlled
No

Chemical Information

Phenylmethylsulfonyl Fluoride

Phenylmethanesulfonyl fluoride is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has a role as a serine proteinase inhibitor. It is functionally related to a phenylmethanesulfonic acid.

CAS Number329-98-6
PubChem CID4784
IUPAC Namephenylmethanesulfonyl fluoride
Molecular FormulaC7H7FO2S
Molecular Weight174.19
XLogP1.3
Topological Polar Surface Area42.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity199
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
Chemical Structure
2D Structure
2D structure of Phenylmethylsulfonyl Fluoride
CAS: 329-98-6
CID: 4784
Formula: C7H7FO2S
MW: 174.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.19
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass174.01507880
Monoisotopic Mass174.01507880
Topological Polar Surface Area42.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity199
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
Q-1395.0025Phenylmethylsulfonyl fluoride
abx090634Phenylmethylsulfonyl Fluoride (PMSF)
241238-01Phenylmethylsulfonyl Fluoride 99+% (PMSF) (GC)
189835-01Phenyl Methanesulphonyl Fluoride (PMSF) (α-Toluenesulphonyl Fluoride) Phenylmethylsulphonyl Fluoride)
B7846-5000sodium fluoride
HY-W019922-01Magnesium fluoride
3120625Ammonium fluoride
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