2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester
TL;DR: 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester (CAS 79277-18-2) is a chemical compound with molecular formula C7H5NO5S2 and molecular weight 246.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-isocyanatosulfonylthiophene-2-carboxylate
Also Known As: 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester, Methyl 3-(isocyanatosulfonyl)-2-thiophenecarboxylate, EC 410-550-7, methyl 3-isocyanatosulfonylthiophene-2-carboxylate, 2-carbomethoxy-3-thiophenesulfonylisocyanate
| Molecular Formula | C7H5NO5S2 |
|---|---|
| Molecular Weight | 246.96 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 126.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 246.9609 |
| Heavy Atoms | 15 |
| Complexity | 392.0 |
Chemical Identifiers
| CAS Number | 79277-18-2 |
|---|---|
| SMILES | COC(=O)C1=C(C=CS1)S(=O)(=O)N=C=O |
| InChIKey | VJQINSVXSJNRLA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester (CAS 79277-18-2), with molecular formula C7H5NO5S2 and molecular weight 246.96 g/mol. IUPAC: methyl 3-isocyanatosulfonylthiophene-2-carboxylate.
Chemical Property Profile of 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester
Property Insights of 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester. The TPSA of 126.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester. Following Lipinski's Rule of Five, 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester has 0 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 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester?
The CAS number of 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester is 79277-18-2.
What is the molecular formula of 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester?
The molecular formula of 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester is C7H5NO5S2.
What is the molecular weight of 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester?
The molecular weight of 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester is 246.96 g/mol.
Where can I buy 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester?
You can request a quote for 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.