Pentachlorophenyl 4-methylbenzene-1-sulfonate
TL;DR: Pentachlorophenyl 4-methylbenzene-1-sulfonate (CAS 6845-38-1) is a chemical compound with molecular formula C13H7Cl5O3S and molecular weight 417.86 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,3,4,5,6-pentachlorophenyl) 4-methylbenzenesulfonate
Also Known As: Pentachlorophenyl 4-methylbenzene-1-sulfonate, 2,3,4,5,6-pentachlorophenyl 4-methylbenzene-1-sulfonate, (2,3,4,5,6-pentachlorophenyl) 4-methylbenzenesulfonate
| Molecular Formula | C13H7Cl5O3S |
|---|---|
| Molecular Weight | 417.86 g/mol |
| LogP | 6.5 |
| Topological Polar Surface Area | 51.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 417.85587 |
| Heavy Atoms | 22 |
| Complexity | 459.0 |
Chemical Identifiers
| CAS Number | 6845-38-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl |
| InChIKey | VXPDKNCEACJTHB-UHFFFAOYSA-N |
Product Overview
Pentachlorophenyl 4-methylbenzene-1-sulfonate (CAS 6845-38-1), with molecular formula C13H7Cl5O3S and molecular weight 417.86 g/mol. IUPAC: (2,3,4,5,6-pentachlorophenyl) 4-methylbenzenesulfonate.
Chemical Property Profile of Pentachlorophenyl 4-methylbenzene-1-sulfonate
Property Insights of Pentachlorophenyl 4-methylbenzene-1-sulfonate
The XLogP value of 6.5 indicates that Pentachlorophenyl 4-methylbenzene-1-sulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.8 Ų, Pentachlorophenyl 4-methylbenzene-1-sulfonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentachlorophenyl 4-methylbenzene-1-sulfonate 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 Pentachlorophenyl 4-methylbenzene-1-sulfonate?
The CAS number of Pentachlorophenyl 4-methylbenzene-1-sulfonate is 6845-38-1.
What is the molecular formula of Pentachlorophenyl 4-methylbenzene-1-sulfonate?
The molecular formula of Pentachlorophenyl 4-methylbenzene-1-sulfonate is C13H7Cl5O3S.
What is the molecular weight of Pentachlorophenyl 4-methylbenzene-1-sulfonate?
The molecular weight of Pentachlorophenyl 4-methylbenzene-1-sulfonate is 417.86 g/mol.
Where can I buy Pentachlorophenyl 4-methylbenzene-1-sulfonate?
You can request a quote for Pentachlorophenyl 4-methylbenzene-1-sulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentachlorophenyl 4-methylbenzene-1-sulfonate?
Yes, KEHONG BIO provides custom synthesis services for Pentachlorophenyl 4-methylbenzene-1-sulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.