Di-p-tolyl sulfone - CAS 599-66-6

Catalog:	BB030567
Product Name:	Di-p-tolyl sulfone
CAS:	599-66-6
Synonyms:	1-methyl-4-(4-methylphenyl)sulfonylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-methyl-4-(4-methylphenyl)sulfonylbenzene
Description:	Di-p-tolyl sulfone (CAS# 599-66-6) is used in preparation method of OLED material for improving luminous efficiency.
Molecular Weight:	246.32
Molecular Formula:	C14H14O2S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C
InChI:	InChI=1S/C14H14O2S/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChI Key:	WEAYCYAIVOIUMG-UHFFFAOYSA-N
Boiling Point:	397.4 °C at 760 mmHg
Melting Point:	156-158 °C
Purity:	95 %
Density:	1.171 g/cm³
Appearance:	White solid
LogP:	4.21700

Publication Number	Title	Priority Date
CN-112574077-A	Method for synthesizing sulfone compound under photocatalysis condition	20201212
KR-102163232-B1	Masterbatch having antibacterial and anti-fungal properties and its manufacturing method	20200814
KR-102163245-B1	Synthetic fiber with semi-permanent antibacterial and anti-fungal properties and uses thereof	20200814
KR-102163251-B1	Filter harmless to human body with semi-permanent microbial suppression	20200814
KR-102163253-B1	Fiber molded products with semi-permanent antibacterial and deodorizing properties	20200814

PMID	Publication Date	Title	Journal
17311370	20070322	Use of simple docking methods to screen a virtual library for heteroactivators of cytochrome P450 2C9	Journal of medicinal chemistry
12492318	20021227	Synthesis of substituted quinolines using the dianion addition of N-Boc-anilines and alpha-tolylsulfonyl-alpha,beta-unsaturated ketones	The Journal of organic chemistry
12386124	20021101	Activation of CYP2C9-mediated metabolism by a series of dapsone analogs: kinetics and structural requirements	Drug metabolism and disposition: the biological fate of chemicals

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Related Functional Groups

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[104496-91-5]
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[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate

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Complexity:	298
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	246.07145086
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	246.07145086
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4