4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate
TL;DR: 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate (CAS 445408-96-8) is a chemical compound with molecular formula C19H17ClO2S and molecular weight 344.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-tert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
Also Known As: 4-tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate, AN-329/40887397, (4-tert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate, 4-(tert-butyl)phenyl 3-chlorobenzo[b]thiophene-2-carboxylate
| Molecular Formula | C19H17ClO2S |
|---|---|
| Molecular Weight | 344.06 g/mol |
| LogP | 6.0714 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 344.06378 |
| Heavy Atoms | 23 |
| Complexity | 857.20215 |
Chemical Identifiers
| CAS Number | 445408-96-8 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)OC(=O)C2=C(C3=CC=CC=C3S2)Cl |
Product Overview
4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate (CAS 445408-96-8), with molecular formula C19H17ClO2S and molecular weight 344.06 g/mol. IUPAC: (4-tert-butylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.
Chemical Property Profile of 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate
Property Insights of 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate
The XLogP value of 6.0714 indicates that 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate?
The CAS number of 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate is 445408-96-8.
What is the molecular formula of 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate?
The molecular formula of 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate is C19H17ClO2S.
What is the molecular weight of 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate?
The molecular weight of 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate is 344.06 g/mol.
Where can I buy 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate?
You can request a quote for 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for 4-Tert-butylphenyl 3-chloro-1-benzothiophene-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.