Benzo(a)pyrene, 3-hydroxy-, sulfate
TL;DR: Benzo(a)pyrene, 3-hydroxy-, sulfate (CAS 61996-71-2) is a chemical compound with molecular formula C20H12O4S and molecular weight 348.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzo[a]pyren-3-yl hydrogen sulfate
Also Known As: Benzo(a)pyrenyl-3-sulfate, Benzo(a)pyrene-3-sulfate, 3-Hydroxybenzo(a)pyrene sulfate, Benzo(a)pyrene, 3-hydroxy-, sulfate, benzo[a]pyrene-3-sulfate
| Molecular Formula | C20H12O4S |
|---|---|
| Molecular Weight | 348.05 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 72.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 348.04562 |
| Heavy Atoms | 25 |
| Complexity | 612.0 |
Chemical Identifiers
| CAS Number | 61996-71-2 |
|---|---|
| SMILES | C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)OS(=O)(=O)O |
| InChIKey | UDBRORAOPVVTME-UHFFFAOYSA-N |
Product Overview
Benzo(a)pyrene, 3-hydroxy-, sulfate (CAS 61996-71-2), with molecular formula C20H12O4S and molecular weight 348.05 g/mol. IUPAC: benzo[a]pyren-3-yl hydrogen sulfate.
Chemical Property Profile of Benzo(a)pyrene, 3-hydroxy-, sulfate
Property Insights of Benzo(a)pyrene, 3-hydroxy-, sulfate
The XLogP value of 5.3 indicates that Benzo(a)pyrene, 3-hydroxy-, sulfate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzo(a)pyrene, 3-hydroxy-, sulfate. Following Lipinski's Rule of Five, Benzo(a)pyrene, 3-hydroxy-, sulfate has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzo(a)pyrene, 3-hydroxy-, sulfate?
The CAS number of Benzo(a)pyrene, 3-hydroxy-, sulfate is 61996-71-2.
What is the molecular formula of Benzo(a)pyrene, 3-hydroxy-, sulfate?
The molecular formula of Benzo(a)pyrene, 3-hydroxy-, sulfate is C20H12O4S.
What is the molecular weight of Benzo(a)pyrene, 3-hydroxy-, sulfate?
The molecular weight of Benzo(a)pyrene, 3-hydroxy-, sulfate is 348.05 g/mol.
Where can I buy Benzo(a)pyrene, 3-hydroxy-, sulfate?
You can request a quote for Benzo(a)pyrene, 3-hydroxy-, sulfate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzo(a)pyrene, 3-hydroxy-, sulfate?
Yes, KEHONG BIO provides custom synthesis services for Benzo(a)pyrene, 3-hydroxy-, sulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.