Bromfenac Impurity B

CAT: 1596-AR-B05722-01Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B05722-01Size:100 Units

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CAS Number

91713-90-5

Synonyms

7- (4-Bromobenzoyl) -3- (methylthio) indolin-2-one

Molecular Formula

C16H12BrNO2S

Molecular Weight

362.2

API Name

Bromfenac

Chemical Information

Bromfenac sodium imp-B

CAS Number	91713-90-5
PubChem CID	13408116
IUPAC Name	7-(4-bromobenzoyl)-3-methylsulfanyl-1,3-dihydroindol-2-one
Molecular Formula	C16H12BrNO2S
Molecular Weight	362.2
XLogP	3.6
Topological Polar Surface Area	71.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	423

SMILES

CSC1C2=C(C(=CC=C2)C(=O)C3=CC=C(C=C3)Br)NC1=O

InChI

InChI=1S/C16H12BrNO2S/c1-21-15-12-4-2-3-11(13(12)18-16(15)20)14(19)9-5-7-10(17)8-6-9/h2-8,15H,1H3,(H,18,20)

InChIKey

NTRVSAGGUDUCFD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 91713-90-5

CID: 13408116

Formula: C16H12BrNO2S

MW: 362.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	362.2
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	360.97721
Monoisotopic Mass	360.97721
Topological Polar Surface Area	71.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	423
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes