3-氯-4-甲基-5-硝基苯磺酸
TL;DR: 3-氯-4-甲基-5-硝基苯磺酸 (CAS 68189-28-6) is a chemical compound with molecular formula C7H6ClNO5S and molecular weight 250.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-氯-4-甲基-5-硝基苯磺酸
3-chloro-4-methyl-5-nitrobenzenesulfonic acid
Also Known As: 3-chloro-4-methyl-5-nitrobenzenesulfonic acid, 2-Chloro-6-nitrotoluene-4-sulphonic acid, Benzenesulfonic acid, 3-chloro-4-methyl-5-nitro-, 3-Chloro-4-methyl-5-nitrobenzene-1-sulfonic acid, P-TOLUENESULFONIC ACID, 3-CHLORO-5-NITRO-
| Molecular Formula | C7H6ClNO5S |
|---|---|
| Molecular Weight | 250.97 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 250.96552 |
| Heavy Atoms | 15 |
| Complexity | 345.0 |
Chemical Identifiers
| CAS Number | 68189-28-6 |
|---|---|
| SMILES | CC1=C(C=C(C=C1Cl)S(=O)(=O)O)[N+](=O)[O-] |
| InChIKey | PFQCWESEIXPRLI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-氯-4-甲基-5-硝基苯磺酸 (CAS 68189-28-6), with molecular formula C7H6ClNO5S and molecular weight 250.97 g/mol. IUPAC: 3-chloro-4-methyl-5-nitrobenzenesulfonic acid.
Chemical Property Profile of 3-氯-4-甲基-5-硝基苯磺酸
Property Insights of 3-氯-4-甲基-5-硝基苯磺酸
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-氯-4-甲基-5-硝基苯磺酸. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-氯-4-甲基-5-硝基苯磺酸. Following Lipinski's Rule of Five, 3-氯-4-甲基-5-硝基苯磺酸 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 3-氯-4-甲基-5-硝基苯磺酸?
The CAS number of 3-氯-4-甲基-5-硝基苯磺酸 is 68189-28-6.
What is the molecular formula of 3-氯-4-甲基-5-硝基苯磺酸?
The molecular formula of 3-氯-4-甲基-5-硝基苯磺酸 is C7H6ClNO5S.
What is the molecular weight of 3-氯-4-甲基-5-硝基苯磺酸?
The molecular weight of 3-氯-4-甲基-5-硝基苯磺酸 is 250.97 g/mol.
Where can I buy 3-氯-4-甲基-5-硝基苯磺酸?
You can request a quote for 3-氯-4-甲基-5-硝基苯磺酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-氯-4-甲基-5-硝基苯磺酸?
Yes, KEHONG BIO provides custom synthesis services for 3-氯-4-甲基-5-硝基苯磺酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.