3-(Methylsulfonyl)phenylacetylene - CAS 573982-84-0

Catalog:	BB029689
Product Name:	3-(Methylsulfonyl)phenylacetylene
CAS:	573982-84-0
Synonyms:	1-ethynyl-3-methylsulfonylbenzene; 1-ethynyl-3-methylsulfonylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-ethynyl-3-methylsulfonylbenzene
Description:	3-(Methylsulfonyl)phenylacetylene (CAS# 573982-84-0) is a useful research chemical.
Molecular Weight:	180.22
Molecular Formula:	C9H8O2S
Canonical SMILES:	CS(=O)(=O)C1=CC=CC(=C1)C#C
InChI:	InChI=1S/C9H8O2S/c1-3-8-5-4-6-9(7-8)12(2,10)11/h1,4-7H,2H3
InChI Key:	SEEUKVKQSSSVLL-UHFFFAOYSA-N
LogP:	2.15220

Publication Number	Title	Priority Date
US-2021052586-A1	Compounds and methods for treating oxalate-related diseases	20190822
WO-2021035196-A1	Compounds and methods for treating oxalate-related diseases	20190822
JP-2016124810-A	Novel condensed pyrazole derivatives and their pharmaceutical use	20141226
AU-2007333194-A1	LXR and FXR modulators	20061208
CN-101679297-A	lxr and fxr modulators	20061208

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Related Functional Groups

Sulfur Compounds

[71996-48-0]
1-Methyl-2-[(phenylsulfonyl)methyl]benzene
[104496-91-5]
2-(Pyridin-2-ylthio)acetohydrazide
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[72799-34-9]
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[874-87-3]
4-(Methylthio)benzyl chloride

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	288
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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8