3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate
TL;DR: 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate (CAS 537009-99-7) is a chemical compound with molecular formula C12H16N2O3S and molecular weight 268.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate
Also Known As: 1-(3-methylbutyl)-1H-benzimidazole-2-sulfonic acid, 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate
| Molecular Formula | C12H16N2O3S |
|---|---|
| Molecular Weight | 268.09 g/mol |
| LogP | 1.4056 |
| Topological Polar Surface Area | 76.87 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 268.08817 |
| Heavy Atoms | 18 |
| Complexity | 659.0124 |
Chemical Identifiers
| CAS Number | 537009-99-7 |
|---|---|
| SMILES | CC(C)CC[N+]1=C(NC2=CC=CC=C21)S(=O)(=O)[O-] |
Product Overview
3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate (CAS 537009-99-7), with molecular formula C12H16N2O3S and molecular weight 268.09 g/mol. IUPAC: 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate.
Chemical Property Profile of 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate
Property Insights of 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate
The XLogP value of 1.4056 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate. The TPSA of 76.87 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate. Following Lipinski's Rule of Five, 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate has 1 hydrogen bond donor(s) and 3 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-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate?
The CAS number of 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate is 537009-99-7.
What is the molecular formula of 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate?
The molecular formula of 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate is C12H16N2O3S.
What is the molecular weight of 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate?
The molecular weight of 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate is 268.09 g/mol.
Where can I buy 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate?
You can request a quote for 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-sulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.