![1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile structure](/static/products/4009/40090-75-3.webp)
1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile
TL;DR: 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile (CAS 40090-75-3) is a chemical compound with molecular formula C12H10N2O3S and molecular weight 262.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-cyanopyrrol-1-yl) 4-methylbenzenesulfonate
Also Known As: (2-cyanopyrrol-1-yl) 4-methylbenzenesulfonate, 1-(toluene-4-sulfonyloxy)-pyrrole-2-carbonitrile, 2-Cyano-1H-pyrrol-1-yl 4-methylbenzene-1-sulfonate, 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile
| Molecular Formula | C12H10N2O3S |
|---|---|
| Molecular Weight | 262.04 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 80.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 262.0412 |
| Heavy Atoms | 18 |
| Complexity | 426.0 |
Chemical Identifiers
| CAS Number | 40090-75-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)ON2C=CC=C2C#N |
| InChIKey | GRUBPUMRVFXFSO-UHFFFAOYSA-N |
Product Overview
1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile (CAS 40090-75-3), with molecular formula C12H10N2O3S and molecular weight 262.04 g/mol. IUPAC: (2-cyanopyrrol-1-yl) 4-methylbenzenesulfonate.
Chemical Property Profile of 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile
Property Insights of 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile. The TPSA of 80.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile. Following Lipinski's Rule of Five, 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile has 0 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 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile?
The CAS number of 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile is 40090-75-3.
What is the molecular formula of 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile?
The molecular formula of 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile is C12H10N2O3S.
What is the molecular weight of 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile?
The molecular weight of 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile is 262.04 g/mol.
Where can I buy 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile?
You can request a quote for 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 1-[(4-Methylbenzene-1-sulfonyl)oxy]-1H-pyrrole-2-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.