![3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid structure](/static/products/1752/175278-50-9.webp)
3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
TL;DR: 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid (CAS 175278-50-9) is a chemical compound with molecular formula C16H13NO4S and molecular weight 315.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
Also Known As: Benactyzinehydrochloride, 3-(3-Nitro-4-(p-tolylthio)phenyl)acrylic acid, 3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid, 2-Propenoic acid,3-[4-[(4-methylphenyl)thio]-3-nitrophenyl]-, 3-{4-[(4-methylphenyl)thio]-3-nitrophenyl}acrylic acid
| Molecular Formula | C16H13NO4S |
|---|---|
| Molecular Weight | 315.06 g/mol |
| LogP | 4.15222 |
| Topological Polar Surface Area | 80.44 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 315.05652 |
| Heavy Atoms | 22 |
| Complexity | 738.3111 |
Chemical Identifiers
| CAS Number | 175278-50-9 |
|---|---|
| SMILES | CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C=CC(=O)O)[N+](=O)[O-] |
Product Overview
3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid (CAS 175278-50-9), with molecular formula C16H13NO4S and molecular weight 315.06 g/mol. IUPAC: 3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid.
Chemical Property Profile of 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
Property Insights of 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid
The XLogP value of 4.15222 indicates that 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid. Following Lipinski's Rule of Five, 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid has 1 hydrogen bond donor(s) and 4 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 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid?
The CAS number of 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid is 175278-50-9.
What is the molecular formula of 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid?
The molecular formula of 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid is C16H13NO4S.
What is the molecular weight of 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid?
The molecular weight of 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid is 315.06 g/mol.
Where can I buy 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid?
You can request a quote for 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.