4-(Methylsulfonyl)phenylacetylene - CAS 340771-31-5

Catalog:	BB021959
Product Name:	4-(Methylsulfonyl)phenylacetylene
CAS:	340771-31-5
Synonyms:	1-ethynyl-4-methylsulfonylbenzene; 1-ethynyl-4-methylsulfonylbenzene

Technical Data

Patents

Computed Properties

IUPAC Name:	1-ethynyl-4-methylsulfonylbenzene
Description:	4-(Methylsulfonyl)phenylacetylene (CAS# 340771-31-5) is a useful research chemical.
Molecular Weight:	180.22
Molecular Formula:	C9H8O2S
Canonical SMILES:	CS(=O)(=O)C1=CC=C(C=C1)C#C
InChI:	InChI=1S/C9H8O2S/c1-3-8-4-6-9(7-5-8)12(2,10)11/h1,4-7H,2H3
InChI Key:	LFIDRFMWWROMOU-UHFFFAOYSA-N
Boiling Point:	327.749 °C at 760 mmHg
Density:	1.254 g/cm³
MDL:	MFCD08703578
LogP:	2.15220

Publication Number	Title	Priority Date
CN-113354511-A	Synthesis method of gem-1, 3-eneyne compound	20210609
CN-110563535-A	method for synthesizing 1, 2-disubstituted olefin compound by alkyne alkylation	20190828
US-2021052586-A1	Compounds and methods for treating oxalate-related diseases	20190822
WO-2021035196-A1	Compounds and methods for treating oxalate-related diseases	20190822
CN-107963996-B	Method for preparing 3-trifluoromethyl isoxazole compound by one-pot method	20180118

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Complexity:	280
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.02450067
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.02450067
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4