((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid
TL;DR: ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid (CAS 95727-36-9) is a chemical compound with molecular formula C6H3Cl5O2S and molecular weight 313.83 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylacetic acid
Also Known As: ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid, Acetic acid, ((1,2,3,4,4-pentachloro-1,3-butadienyl)thio)-, 2-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylacetic acid
| Molecular Formula | C6H3Cl5O2S |
|---|---|
| Molecular Weight | 313.83 g/mol |
| LogP | 4.3364 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 313.82965 |
| Heavy Atoms | 14 |
| Complexity | 294.597 |
Chemical Identifiers
| CAS Number | 95727-36-9 |
|---|---|
| SMILES | C(C(=O)O)S/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl |
Product Overview
((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid (CAS 95727-36-9), with molecular formula C6H3Cl5O2S and molecular weight 313.83 g/mol. IUPAC: 2-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylacetic acid.
Chemical Property Profile of ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid
Property Insights of ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid
The XLogP value of 4.3364 indicates that ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid has 1 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid?
The CAS number of ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid is 95727-36-9.
What is the molecular formula of ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid?
The molecular formula of ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid is C6H3Cl5O2S.
What is the molecular weight of ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid?
The molecular weight of ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid is 313.83 g/mol.
Where can I buy ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid?
You can request a quote for ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for ((1,2,3,4,4-Pentachloro-1,3-butadienyl)thio)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.