6-Sulfooxymethylbenzo(a)pyrene
TL;DR: 6-Sulfooxymethylbenzo(a)pyrene (CAS 71839-05-9) is a chemical compound with molecular formula C21H14O4S and molecular weight 362.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzo[b]pyren-6-ylmethyl hydrogen sulfate
Also Known As: 6-Sulfooxymethylbenzo(a)pyrene, Benzo(a)pyrene-6-methanol, hydrogen sulfate, benzo[b]pyren-6-ylmethyl hydrogen sulfate, 6-SULFOOXYMETHYLBENZO[A]PYRENE, 6-(SULFOOXYMETHYL)BENZO[A]PYRENE
| Molecular Formula | C21H14O4S |
|---|---|
| Molecular Weight | 362.06 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 72.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 362.06128 |
| Heavy Atoms | 26 |
| Complexity | 626.0 |
Chemical Identifiers
| CAS Number | 71839-05-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C3=C4C(=C2COS(=O)(=O)O)C=CC5=CC=CC(=C54)C=C3 |
| InChIKey | WPJPSIKNQCJUCP-UHFFFAOYSA-N |
Product Overview
6-Sulfooxymethylbenzo(a)pyrene (CAS 71839-05-9), with molecular formula C21H14O4S and molecular weight 362.06 g/mol. IUPAC: benzo[b]pyren-6-ylmethyl hydrogen sulfate.
Chemical Property Profile of 6-Sulfooxymethylbenzo(a)pyrene
Property Insights of 6-Sulfooxymethylbenzo(a)pyrene
The XLogP value of 5.0 indicates that 6-Sulfooxymethylbenzo(a)pyrene 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 6-Sulfooxymethylbenzo(a)pyrene. Following Lipinski's Rule of Five, 6-Sulfooxymethylbenzo(a)pyrene has 1 hydrogen bond donor(s) and 4 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 6-Sulfooxymethylbenzo(a)pyrene?
The CAS number of 6-Sulfooxymethylbenzo(a)pyrene is 71839-05-9.
What is the molecular formula of 6-Sulfooxymethylbenzo(a)pyrene?
The molecular formula of 6-Sulfooxymethylbenzo(a)pyrene is C21H14O4S.
What is the molecular weight of 6-Sulfooxymethylbenzo(a)pyrene?
The molecular weight of 6-Sulfooxymethylbenzo(a)pyrene is 362.06 g/mol.
Where can I buy 6-Sulfooxymethylbenzo(a)pyrene?
You can request a quote for 6-Sulfooxymethylbenzo(a)pyrene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Sulfooxymethylbenzo(a)pyrene?
Yes, KEHONG BIO provides custom synthesis services for 6-Sulfooxymethylbenzo(a)pyrene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.