Ibutilide Impurity 8

CAT: 1299-RM-I022108-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I022108-03Size:50 mg

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CAS Number

2340001-05-8

Synonyms

4- (3- (methylsulfonamido) phenyl) -4-oxobutanoic acid

Molecular Formula

C11H13NO5S

Molecular Weight

271.29

Target Alternative Name

Ibutilide

Product Name Synonym

4- (3- (methylsulfonamido) phenyl) -4-oxobutanoic acid

Chemical Information

4-(3-(Methylsulfonamido)phenyl)-4-oxobutanoic acid

CAS Number	2340001-05-8
PubChem CID	166218610
IUPAC Name	4-[3-(methanesulfonamido)phenyl]-4-oxobutanoic acid
Molecular Formula	C11H13NO5S
Molecular Weight	271.29
XLogP	0
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	18
Formal Charge	0
Complexity	412

SMILES

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

InChI

InChI=1S/C11H13NO5S/c1-18(16,17)12-9-4-2-3-8(7-9)10(13)5-6-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,14,15)

InChIKey

SQLVFQGATDGBID-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2340001-05-8

CID: 166218610

Formula: C11H13NO5S

MW: 271.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	271.29
XLogP3	0
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	271.05144369
Monoisotopic Mass	271.05144369
Topological Polar Surface Area	109 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	412
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