![Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate structure](/static/products/6349/63494-80-4.webp)
Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate
TL;DR: Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate (CAS 63494-80-4) is a chemical compound with molecular formula C20H12CaO10S2 and molecular weight 515.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
calcium 5-[(3-carboxyphenyl)-(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzenesulfonate
Also Known As: Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate
| Molecular Formula | C20H12CaO10S2 |
|---|---|
| Molecular Weight | 515.95 g/mol |
| LogP | 0.98 |
| Topological Polar Surface Area | 206.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 3 |
| Exact Mass | 515.94977 |
| Heavy Atoms | 33 |
| Complexity | 1060.0 |
Chemical Identifiers
| CAS Number | 63494-80-4 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C(=O)O)C(=C2C=CC(=O)C(=C2)S(=O)(=O)[O-])C3=CC(=C(C=C3)O)S(=O)(=O)[O-].[Ca+2] |
| InChIKey | BEORDIWGKSLKRP-UHFFFAOYSA-L |
Product Overview
Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate (CAS 63494-80-4), with molecular formula C20H12CaO10S2 and molecular weight 515.95 g/mol. IUPAC: calcium 5-[(3-carboxyphenyl)-(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzenesulfonate.
Chemical Property Profile of Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate
Property Insights of Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate
The XLogP value of 0.98 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate. The TPSA of 206.0 Ų indicates high polarity, suggesting Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate has 2 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 Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate?
The CAS number of Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate is 63494-80-4.
What is the molecular formula of Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate?
The molecular formula of Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate is C20H12CaO10S2.
What is the molecular weight of Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate?
The molecular weight of Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate is 515.95 g/mol.
Where can I buy Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate?
You can request a quote for Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for Calcium hydrogen 3-[(4-hydroxy-3-sulphonatophenyl)(4-oxo-3-sulphonato-2,5-cyclohexadien-1-ylidene)methyl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.