3,5-Dichlorophenyl Methyl Sulphone

CAT: 0127-OR1062860-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1062860-01Size:250 mg

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CAS Number

22821-89-2

MDL Number

MFCD00068893

Purity

98%

Smiles

O=S(C1=CC(Cl)=CC(Cl)=C1)(C)=O

Chemical Information

1,3-Dichloro-5-(methylsulfonyl)benzene

m-dichlorobenzene metabolite

CAS Number	22821-89-2
PubChem CID	89855
IUPAC Name	1,3-dichloro-5-methylsulfonylbenzene
Molecular Formula	C7H6Cl2O2S
Molecular Weight	225.09
XLogP	2.4
Topological Polar Surface Area	42.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	235

SMILES

CS(=O)(=O)C1=CC(=CC(=C1)Cl)Cl

InChI

InChI=1S/C7H6Cl2O2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-4H,1H3

InChIKey

QIYHQTUAQZMJGS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22821-89-2

CID: 89855

Formula: C7H6Cl2O2S

MW: 225.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	225.09
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	223.9465560
Monoisotopic Mass	223.9465560
Topological Polar Surface Area	42.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	235
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR7983-01	2,5-Dichlorophenyl methyl sulphone
OR72111-01	4-Bromo-2,6-dichlorophenyl methyl sulphone
OR40020-01	3-Bromophenyl methyl sulphone
PC0961-01	2,5-Difluorophenyl methyl sulphone
OR7981	4,5-Dichloro-2-methyl-3-nitrophenyl methyl sulphone
OR1097593-01	Methyl 3- (3,5-dichlorophenyl) -3-hydroxypropanoate
OR30222-01	Methyl N- (3,5-dichlorophenyl) carbamate
PC11206-01	3,4-Difluorophenyl methyl sulphone
OR1054113	Methyl 3- (2,5-dichlorophenyl) -3-oxopropanoate
OR26323	Methyl (methylthio) methyl sulphone

Catalog	Name
sc-262392A	5-Amino-2-fluorophenyl methyl sulphone
sc-256891A	5-Bromo-2-carboxyphenyl methyl sulphone
160095	Methyl Sulphonyl Methane (dimethyl sulphone, methyl sulphone)
sc-344911	Methyl (3,5-dichlorophenyl) methylcarbamodithioate
sc-263021	Benzyl methyl sulphone
VLC06436-01	N-[ (3,5-Dichlorophenyl) methyl]hydroxylamine
sc-269578	Methyl N- (3,5-dichlorophenyl) carbamate
TMA25623-01	Methyl 5- (3,4-dichlorophenyl) -1- (3,5-dichlorophenyl) -1H-pyrazole-3-carboxylate
TMA25616-01	Methyl 1- (2,5-dichlorophenyl) -5- (3,4-dichlorophenyl) -1H-pyrazole-3-carboxylate
ZZB70588-01	Methyl 2- (3,5-dichlorophenyl) -2-hydroxyacetate