RefChem:117746
TL;DR: RefChem:117746 (CAS 72139-04-9) is a chemical compound with molecular formula C35H30N2NaO7S2- and molecular weight 677.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium 4-[[6'-(2,4-dimethylanilino)-1,1-dioxidospiro[2,1λ4-benzoxathiole-3,9'-xanthene]-3'-yl]amino]-2,3-dimethylbenzenesulfonic acid
Also Known As: Benzenesulfonic acid, ((6'-((2,4-dimethylphenyl)amino)-1,1-dioxidospiro(3H-2,1-benzoxathiole-3,9'-(9H)xanthen)-3'-yl)amino)dimethyl-, monosodium salt, Benzenesulfonic acid, ((6'-((2,4-dimethylphenyl)amino)-1,1-dioxidospiro(3H-2,1-benzoxathiole-3,9'-(9H)xanthen)-3'-yl)amino)dimethyl-, sodium salt (1:1), sodium 4-[[6'-(2,4-dimethylanilino)-1,1-dioxidospiro[2,1, Benzenesulfonic acid, [[6'-[(2,4-dimethylphenyl)amino]-1,1-dioxidospiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthen]-3'-yl]amino]dimethyl-, monosodium salt, Benzenesulfonic acid, [[6'-[(2,4-dimethylphenyl)amino]-1,1-dioxidospiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthen]-3'-yl]amino]dimethyl-, sodium salt (1:1)
| Molecular Formula | C35H30N2NaO7S2- |
|---|---|
| Molecular Weight | 677.14 g/mol |
| LogP | 5.42528 |
| Topological Polar Surface Area | 152.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 677.1392 |
| Heavy Atoms | 47 |
| Complexity | 1200.0 |
Chemical Identifiers
| CAS Number | 72139-04-9 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)NC2=CC3=C(C=C2)C4(C5=C(O3)C=C(C=C5)NC6=C(C(=C(C=C6)S(=O)(=O)O)C)C)C7=CC=CC=C7S(O4)([O-])[O-])C.[Na+] |
| InChIKey | KTUFORJJENFAFL-UHFFFAOYSA-L |
Product Overview
RefChem:117746 (CAS 72139-04-9), with molecular formula C35H30N2NaO7S2- and molecular weight 677.14 g/mol. IUPAC: sodium 4-[[6'-(2,4-dimethylanilino)-1,1-dioxidospiro[2,1λ4-benzoxathiole-3,9'-xanthene]-3'-yl]amino]-2,3-dimethylbenzenesulfonic acid.
Chemical Property Profile of RefChem:117746
Property Insights of RefChem:117746
The XLogP value of 5.42528 indicates that RefChem:117746 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 152.0 Ų indicates high polarity, suggesting RefChem:117746 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:117746 has 3 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:117746?
The CAS number of RefChem:117746 is 72139-04-9.
What is the molecular formula of RefChem:117746?
The molecular formula of RefChem:117746 is C35H30N2NaO7S2-.
What is the molecular weight of RefChem:117746?
The molecular weight of RefChem:117746 is 677.14 g/mol.
Where can I buy RefChem:117746?
You can request a quote for RefChem:117746 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:117746?
Yes, KEHONG BIO provides custom synthesis services for RefChem:117746 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.