Mesotrione Impurity 2

CAT: 1596-AR-M04283-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M04283-01Size:10 Units

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CAS Number

2518311-22-1

Synonyms

6- (methylsulfonyl) -9-oxo-9H-xanthene-1-carbonitrile

Molecular Formula

C15H9NO4S

Molecular Weight

299.30

API Name

Mesotrione

Chemical Information

1-Cyano-6-(methylsulfonyl)-9H-xanthen-9-one

CAS Number	2518311-22-1
PubChem CID	165362821
IUPAC Name	6-methylsulfonyl-9-oxoxanthene-1-carbonitrile
Molecular Formula	C15H9NO4S
Molecular Weight	299.3
XLogP	1.9
Topological Polar Surface Area	92.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	21
Formal Charge	0
Complexity	585

SMILES

CS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3O2)C#N

InChI

InChI=1S/C15H9NO4S/c1-21(18,19)10-5-6-11-13(7-10)20-12-4-2-3-9(8-16)14(12)15(11)17/h2-7H,1H3

InChIKey

LQXBNMFPTUKECO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2518311-22-1

CID: 165362821

Formula: C15H9NO4S

MW: 299.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	299.3
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	299.02522894
Monoisotopic Mass	299.02522894
Topological Polar Surface Area	92.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	585
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
AR-M01470-01	Mesotrione Impurity 1
AR-B06772-01	Mesotrione Impurity 3
AR-M04282-01	Mesotrione Impurity 3
AR-M01469-01	Mesotrione
AR-M04281-01	Mesotrione-d8
AR-N01598-01	Nintedanib Impurity 2 (Intedanib Impurity 2)
AR-D02359-01	Doxofylline Impurity 2 (Theophylline Impurity 2)
AR-L02048-01	Loxoprofen Impurity 2 (Dimer Impurity)
AR-O01522-01	Oseltamivir Impurity B (2-Azido Impurity)
AR-L07281-01	Limonene Impurity 2

Catalog	Name
RM-M053002-01	Mesotrione Impurity 2
RM-M053001-01	Mesotrione Impurity 1
466007	Mesotrione
TMIH-0330-01	Mesotrione-d3
CS-T-103477	Mesotrione-d8
HY-12853R-01	Mesotrione (Standard)
CS-O-47483	Mesotrione D3
454410-01	Mesotrione-d10 discontinued
72841-01	Mesotrione extrapure, 98%
LCS-5044	1000 ug/mL Mesotrione in HPLC Acetonitrile - 1ML