Dofetilide Impurity 13

CAT: 1596-AR-D07446-03Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D07446-03Size:50 Units

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CAS Number

56205-88-0

Molecular Formula

C9H11NO4S

Molecular Weight

229.25

API Name

Dofetilide

Chemical Information

4-(Methylsulphonylamino)phenylacetic acid

CAS Number	56205-88-0
PubChem CID	2773887
IUPAC Name	2-[4-(methanesulfonamido)phenyl]acetic acid
Molecular Formula	C9H11NO4S
Molecular Weight	229.26
XLogP	0.6
Topological Polar Surface Area	91.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	15
Formal Charge	0
Complexity	311

SMILES

CS(=O)(=O)NC1=CC=C(C=C1)CC(=O)O

InChI

InChI=1S/C9H11NO4S/c1-15(13,14)10-8-4-2-7(3-5-8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)

InChIKey

FSTWMOUDEJBNAO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 56205-88-0

CID: 2773887

Formula: C9H11NO4S

MW: 229.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	229.26
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	229.04087901
Monoisotopic Mass	229.04087901
Topological Polar Surface Area	91.9 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	311
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
RM-D150608-01	Dofetilide Impurity 8
RM-D150606-01	Dofetilide Impurity 6
RM-D150603-01	Dofetilide Impurity 3
RM-D150609-01	Dofetilide Impurity 9
RM-D150605-01	Dofetilide Impurity 5
RM-D150604-01	Dofetilide Impurity 4
RM-D150601-01	Dofetilide Impurity 1
RM-D150607-01	Dofetilide Impurity 7
RM-D150602-01	Dofetilide Impurity 2
CS-O-55038	N-Nitroso Dofetilide Impurity 3