Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate
TL;DR: Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate (CAS 70570-30-8) is a chemical compound with molecular formula C12H14O4S and molecular weight 254.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(4-hydroxy-3-oxobutyl)sulfanylbenzoate
Also Known As: 1-pyrenemethylbutanoate, methyl 4-(4-hydroxy-3-oxobutyl)sulfanylbenzoate, METHYL 4-(4-HYDROXY-3-OXO-BUTYL)SULFANYLBENZOATE, METHYL 4-[(4-HYDROXY-3-OXOBUTYL)SULFANYL]BENZOATE, Benzoic acid, 4-[(4-hydroxy-3-oxobutyl)thio]-, methyl ester
| Molecular Formula | C12H14O4S |
|---|---|
| Molecular Weight | 254.06 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 88.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 254.06128 |
| Heavy Atoms | 17 |
| Complexity | 259.0 |
Chemical Identifiers
| CAS Number | 70570-30-8 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)SCCC(=O)CO |
| InChIKey | CYSVCETXGOUITH-UHFFFAOYSA-N |
Product Overview
Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate (CAS 70570-30-8), with molecular formula C12H14O4S and molecular weight 254.06 g/mol. IUPAC: methyl 4-(4-hydroxy-3-oxobutyl)sulfanylbenzoate.
Chemical Property Profile of Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate
Property Insights of Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate. The TPSA of 88.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate. Following Lipinski's Rule of Five, Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate has 1 hydrogen bond donor(s) and 5 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 Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate?
The CAS number of Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate is 70570-30-8.
What is the molecular formula of Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate?
The molecular formula of Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate is C12H14O4S.
What is the molecular weight of Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate?
The molecular weight of Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate is 254.06 g/mol.
Where can I buy Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate?
You can request a quote for Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.