RefChem:195209
TL;DR: RefChem:195209 (CAS 63549-13-3) is a chemical compound with molecular formula C21H14Cl2O8S and molecular weight 495.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acid;methanesulfonate
Also Known As: Xanthylium, 9-(2-carboxyphenyl)-2,7-dichloro-3,9a-dihydro-6-hydroxy-3-oxo-, methanesulfonate, Xanthylium, 9-(2-carboxyphenyl)-2,7-dichloro-3,9a-dihydro-6-hydroxy-3-oxo-, methanesulfonate (1:1), Xanthylium, 9-(2-carboxyphenyl)-2,7-dichloro-3,9a-dihydro-6-hydroxy-3-oxo-, methanesulfonate (salt), 2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acid; methanesulfonate, 9-(2-Carboxyphenyl)-2,7-dichloro-6-hydroxy-3-oxo-3,9a-dihydroxanthen-10-ium methanesulfonate
| Molecular Formula | C21H14Cl2O8S |
|---|---|
| Molecular Weight | 495.98 g/mol |
| LogP | 1.94 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 495.97864 |
| Heavy Atoms | 32 |
| Complexity | 1010.0 |
Chemical Identifiers
| CAS Number | 63549-13-3 |
|---|---|
| SMILES | CS(=O)(=O)[O-].C1=CC=C(C(=C1)C2=C3C=C(C(=CC3=[O+]C4=CC(=O)C(=CC42)Cl)O)Cl)C(=O)O |
| InChIKey | OISSJWNZYNGCHY-UHFFFAOYSA-N |
Product Overview
RefChem:195209 (CAS 63549-13-3), with molecular formula C21H14Cl2O8S and molecular weight 495.98 g/mol. IUPAC: 2-(2,7-dichloro-3-hydroxy-6-oxo-8aH-xanthen-10-ium-9-yl)benzoic acid;methanesulfonate.
Chemical Property Profile of RefChem:195209
Property Insights of RefChem:195209
The XLogP value of 1.94 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:195209. The TPSA of 141.0 Ų indicates high polarity, suggesting RefChem:195209 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:195209 has 2 hydrogen bond donor(s) and 7 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 RefChem:195209?
The CAS number of RefChem:195209 is 63549-13-3.
What is the molecular formula of RefChem:195209?
The molecular formula of RefChem:195209 is C21H14Cl2O8S.
What is the molecular weight of RefChem:195209?
The molecular weight of RefChem:195209 is 495.98 g/mol.
Where can I buy RefChem:195209?
You can request a quote for RefChem:195209 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:195209?
Yes, KEHONG BIO provides custom synthesis services for RefChem:195209 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.