2-Fluoro-5-(methylsulfonyl)toluene - CAS 828270-58-2

Catalog:	BB036917
Product Name:	2-Fluoro-5-(methylsulfonyl)toluene
CAS:	828270-58-2
Synonyms:	1-fluoro-2-methyl-4-methylsulfonylbenzene; 1-fluoro-2-methyl-4-methylsulfonylbenzene

Technical Data

Patents

Computed Properties

IUPAC Name:	1-fluoro-2-methyl-4-methylsulfonylbenzene
Description:	2-Fluoro-5-(methylsulfonyl)toluene (CAS# 828270-58-2) is a useful research chemical.
Molecular Weight:	188.22
Molecular Formula:	C8H9FO2S
Canonical SMILES:	CC1=C(C=CC(=C1)S(=O)(=O)C)F
InChI:	InChI=1S/C8H9FO2S/c1-6-5-7(12(2,10)11)3-4-8(6)9/h3-5H,1-2H3
InChI Key:	DCBXIJWSGFNBFS-UHFFFAOYSA-N
LogP:	2.61840

Publication Number	Title	Priority Date
WO-2018086585-A1	Nitrogen-containing heterocyclic compounds, preparation method therefor, pharmaceutical composition thereof, and applications thereof	20161110
US-9850268-B2	Metathesis catalysts and methods thereof	20141105
EP-3039020-B1	Ido inhibitors	20130827
US-9758492-B2	IDO inhibitors	20130827
US-2014378637-A1	Metathesis catalysts and methods thereof	20130620

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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