Phthalexon-S
TL;DR: Phthalexon-S (CAS 32736-66-6) is a chemical compound with molecular formula C29H28N2O13S and molecular weight 644.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[6-[3-[6-[bis(carboxymethyl)amino]-4-hydroxy-6-bicyclo[3.1.1]hepta-1(7),2-dienyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-4-hydroxy-6-bicyclo[3.1.1]hepta-1(7),2-dienyl]-(carboxymethyl)amino]acetic acid
Also Known As: Phthalexon S, Phthalexon-S, Xylenolorange, 2-[[6-[3-[6-[bis(carboxymethyl)amino]-4-hydroxy-6-bicyclo[3.1.1]hepta-1(7),2-dienyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-4-hydroxy-6-bicyclo[3.1.1]hepta-1(7),2-dienyl]-(carboxymethyl)amino]acetic acid, {[5-(3-{3-[(Bis-carboxymethyl-amino)-methyl]-4-hydroxy-phenyl}-1,1-dioxo-1,3-dihydro-1
| Molecular Formula | C29H28N2O13S |
|---|---|
| Molecular Weight | 644.13 g/mol |
| LogP | -1.0054 |
| Topological Polar Surface Area | 239.51 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 12 |
| Exact Mass | 644.1312 |
| Heavy Atoms | 45 |
| Complexity | 1645.8057 |
Chemical Identifiers
| CAS Number | 32736-66-6 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(OS2(=O)=O)(C3(C4C=C3C=CC4O)N(CC(=O)O)CC(=O)O)C5(C6C=C5C=CC6O)N(CC(=O)O)CC(=O)O |
Product Overview
Phthalexon-S (CAS 32736-66-6), with molecular formula C29H28N2O13S and molecular weight 644.13 g/mol. IUPAC: 2-[[6-[3-[6-[bis(carboxymethyl)amino]-4-hydroxy-6-bicyclo[3.1.1]hepta-1(7),2-dienyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-4-hydroxy-6-bicyclo[3.1.1]hepta-1(7),2-dienyl]-(carboxymethyl)amino]acetic acid.
Chemical Property Profile of Phthalexon-S
Property Insights of Phthalexon-S
The XLogP value of -1.0054 indicates that Phthalexon-S is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 239.51 Ų indicates high polarity, suggesting Phthalexon-S may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Phthalexon-S has 6 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Phthalexon-S?
The CAS number of Phthalexon-S is 32736-66-6.
What is the molecular formula of Phthalexon-S?
The molecular formula of Phthalexon-S is C29H28N2O13S.
What is the molecular weight of Phthalexon-S?
The molecular weight of Phthalexon-S is 644.13 g/mol.
Where can I buy Phthalexon-S?
You can request a quote for Phthalexon-S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phthalexon-S?
Yes, KEHONG BIO provides custom synthesis services for Phthalexon-S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.