4-Fluoro-2-(methylsulfonyl)toluene - CAS 828270-66-2

Catalog:	BB036920
Product Name:	4-Fluoro-2-(methylsulfonyl)toluene
CAS:	828270-66-2
Synonyms:	4-fluoro-1-methyl-2-methylsulfonylbenzene; 4-fluoro-1-methyl-2-methylsulfonylbenzene

Technical Data

Patents

Computed Properties

IUPAC Name:	4-fluoro-1-methyl-2-methylsulfonylbenzene
Description:	4-Fluoro-2-(methylsulfonyl)toluene (CAS# 828270-66-2) is a useful research chemical.
Molecular Weight:	188.22
Molecular Formula:	C8H9FO2S
Canonical SMILES:	CC1=C(C=C(C=C1)F)S(=O)(=O)C
InChI:	InChI=1S/C8H9FO2S/c1-6-3-4-7(9)5-8(6)12(2,10)11/h3-5H,1-2H3
InChI Key:	ZDMVFQXIHARLDA-UHFFFAOYSA-N
LogP:	2.61840

Publication Number	Title	Priority Date
WO-2021119523-A1	Use of atr inhibitors in combination with parp inhibitors	20191211
WO-2021012049-A1	Substituted 2-morpholinopyridine derivatives as atr kinase inhibitors	20190722
WO-2018093576-A1	Alkyl substituted triazole compounds as agonists of the apj receptor	20161116
WO-2018093577-A1	Cycloalkyl substituted triazole compounds as agonists of the apj receptor	20161116
WO-2018093579-A1	Triazole phenyl compounds as agonists of the apj receptor	20161116

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Related Functional Groups

Sulfur Compounds

[6633-90-5]
1,4-Butanedithiol diacetate
[71996-48-0]
1-Methyl-2-[(phenylsulfonyl)methyl]benzene
[104496-91-5]
2-(Pyridin-2-ylthio)acetohydrazide
[874-87-3]
4-(Methylthio)benzyl chloride
[5310-68-9]
4-Chlorophenylsulphur pentafluoride
[88778-21-6]
2-(2-Methoxyethoxy)ethanethiol

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Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.03072886
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	188.03072886
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6