Thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester

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CAS
267007-83-0
Size
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Purity
96%
Price
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Availability
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Catalog Number

ACM267007830

Product Name

Thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester

Structure

Structure

CAS

267007-83-0

Category

Biomaterials

Synonyms

S,Sμ-[1,4-Phenylenebis(2,1-ethynediyl-4,1-phenylene)]bis(thioacetate);Thioacetic acid S-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl] ester;S,S-[1,4-Phenylenebis(2,1-ethynediyl-4,1-phenylene)]bis(thioacetate) 97% (HPLC)

IUPAC Name

S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate

Molecular Weight

426.54992

Molecular Formula

C₂₆H₁₈O₂S₂

Canonical SMILES

CC(=O)SC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)SC(=O)C

InChI Key

HTBKJDXAIPKGEY-UHFFFAOYSA-N

Exact Mass

426.07500

H-Bond Acceptor

4

H-Bond Donor

0

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The molecular formula is C26H18O2S2.

What is the molecular weight of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The molecular weight is 426.6 g/mol.

What is the IUPAC name of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The IUPAC name is S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate.

What is the InChI of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The InChI is InChI=1S/C26H18O2S2/c1-19(27)29-25-15-11-23(12-16-25)9-7-21-3-5-22(6-4-21)8-10-24-13-17-26(18-14-24)30-20(2)28/h3-6,11-18H,1-2H3.

What is the InChIKey of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The InChIKey is HTBKJDXAIPKGEY-UHFFFAOYSA-N.

What is the canonical SMILES of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The canonical SMILES is CC(=O)SC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)SC(=O)C.

What is the CAS number of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The CAS number is 267007-83-0.

How many heavy atoms are present in thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

There are 30 heavy atoms present.

What is the topological polar surface area of thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester?

The topological polar surface area is 84.7Å².

Is thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester a canonicalized compound?

Yes, thioacetic acid s-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl]ester is canonicalized.

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