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DuP 697

CAT: 0607-B6737-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B6737-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
cyclooxygenase-2 inhibitor
CAS Number
88149-94-4
Product Name Alternative
5-bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)thiophene
Field of Research
Neuroscience COX
Purity
0.98
Form
A crystalline solid
Solubility
Soluble in DMSO
Smiles
BrC1=CC(C(C=C2)=CC=C2S(=O)(C)=O)=C(C(C=C3)=CC=C3F)S1
Molecular Formula
C17H12BrFO2S2
Molecular Weight
411.3
Shipping Conditions
Blue ice
Storage Conditions
Store at 4°C.

Chemical Information

5-Bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)thiophene

DuP 697 is a member of thiophenes.

CAS Number88149-94-4
PubChem CID3177
IUPAC Name5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
Molecular FormulaC17H12BrFO2S2
Molecular Weight411.3
XLogP5.3
Topological Polar Surface Area70.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity491
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
InChIKey
AJFTZWGGHJXZOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)thiophene
CAS: 88149-94-4
CID: 3177
Formula: C17H12BrFO2S2
MW: 411.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.3
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass409.94461
Monoisotopic Mass409.94461
Topological Polar Surface Area70.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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