CAY10526

CAT: 0127-BUP00338-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00338-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

938069-71-7

Synonyms

CAY-10526, BTH, CAY 10526

Purity

=98%

Smiles

OC1OC(=O)C(Br)=C1c1cc2ccccc2s1

Chemical Information

4-(benzo[b]thiophen-2-yl)-3-bromo-5-hydroxyfuran-2(5H)-one

CAS Number	938069-71-7
PubChem CID	16220835
IUPAC Name	3-(1-benzothiophen-2-yl)-4-bromo-2-hydroxy-2H-furan-5-one
Molecular Formula	C12H7BrO3S
Molecular Weight	311.15
XLogP	2.8
Topological Polar Surface Area	74.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	17
Formal Charge	0
Complexity	382

SMILES

C1=CC=C2C(=C1)C=C(S2)C3=C(C(=O)OC3O)Br

InChI

InChI=1S/C12H7BrO3S/c13-10-9(11(14)16-12(10)15)8-5-6-3-1-2-4-7(6)17-8/h1-5,11,14H

InChIKey

ICCDILPNCJIDAW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 938069-71-7

CID: 16220835

Formula: C12H7BrO3S

MW: 311.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	311.15
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	309.92993
Monoisotopic Mass	309.92993
Topological Polar Surface Area	74.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	382
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

Catalog	Name
T23861-01	CAY10526