2- (Methylsulphonyl) -4'-nitroacetophenone

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CAS Number

136819-50-6

Synonyms

2- (Methylsulphonyl) -1- (4-nitrophenyl) ethan-1-one

MDL Number

MFCD09865011

Purity

=95%

Smiles

CS(=O)(=O)CC(=O)c1ccc(cc1)[N+](=O)[O-]

Chemical Information

2-(Methanesulfonyl)-1-(4-nitrophenyl)ethan-1-one

CAS Number	136819-50-6
PubChem CID	15322967
IUPAC Name	2-methylsulfonyl-1-(4-nitrophenyl)ethanone
Molecular Formula	C9H9NO5S
Molecular Weight	243.24
XLogP	0.8
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	370

SMILES

CS(=O)(=O)CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C9H9NO5S/c1-16(14,15)6-9(11)7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3

InChIKey

VEJBYOJVXBUKPD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 136819-50-6

CID: 15322967

Formula: C9H9NO5S

MW: 243.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	243.24
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	243.02014356
Monoisotopic Mass	243.02014356
Topological Polar Surface Area	105 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	370
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
OR400597-01	4’-Bromo-2’-nitroacetophenone
PC99244-01	4'-Fluoro-2'-nitroacetophenone
OR28938-01	4'-Nitroacetophenone
OR70166-01	4',5'-Methylenedioxy-2'-nitroacetophenone
OR345076	2',4'-Dihydroxy-5'-nitroacetophenone
OR1011389-01	4’,5’-Dimethoxy-2’-Nitroacetophenone
OR0043-01	2'-Nitroacetophenone
OR345164	3,4-Dimethoxy-2-nitroacetophenone
OR61203-01	4- (Methylsulphonyl) -2-nitrophenol
OR8387-01	2- (Methylsulphonyl) -4-nitrophenol

Catalog	Name
sc-261422A	4- (Methylsulphonyl) aniline
sc-261424	4- (Methylsulphonyl) phenacyl bromide
sc-264623	1- (methylsulphonyl) -4-nitrobenzene
sc-261425A	4- (Methylsulphonyl) phenylhydrazine hydrochloride
sc-261423A	4- (Methylsulphonyl) cinnamic acid
ELB31138-01	4- (Methylsulphonyl) -3- (trifluoromethyl) benzonitrile
JYB45993-01	4-Bromo-2- (methylsulphonyl) pyridine
sc-259827	2-Fluoro-4- (methylsulphonyl) phenylhydrazine
sc-262115	(4-Nitrophenyl) methylsulphonyl chloride, tech
sc-261581	4-[ (Methylsulphonyl) amino]benzoic acid