Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate
TL;DR: Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate (CAS 100700-27-4) is a chemical compound with molecular formula C14H18Cl2N4O11S and molecular weight 520.00696 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-carboxypropyl-bis(2-chloroethyl)azanium;2,4,6-trinitrobenzenesulfonate
Also Known As: 4-(Bis(2-chloroethyl)amino)butyric acid picrylsulfonate, BUTYRIC ACID, 4-(BIS(2-CHLOROETHYL)AMINO)-, 2,4,6-TRINITROBENZENESULFONATE, 4-(Bis(2-chloroethyl)amino)butyric acid 2,4,6-trinitrobenzenesulfonate, 4-(Bis(2-chloroethyl)amino)butyricacidpicrylsulfonate, 3-carboxypropyl-bis(2-chloroethyl)azanium; 2,4,6-trinitrobenzenesulfonate
Technical Specifications
| Molecular Formula | C14H18Cl2N4O11S |
| Molecular Weight | 520.00696 g/mol |
| XLogP | 0.53 |
| Topological Polar Surface Area (TPSA) | 245.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Exact Mass | 520.00696 Da |
| Heavy Atoms | 32 |
| Complexity | 595.0 |
| SMILES | C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C(CC(=O)O)C[NH+](CCCl)CCCl |
| InChIKey | RTUWHVZDCCZSAZ-UHFFFAOYSA-N |
Chemical Property Profile of Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate
Property Insights of Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate
The XLogP value of 0.53 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate. The TPSA of 245.0 Ų indicates high polarity, suggesting Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate has 2 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate?
The CAS number of Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate is 100700-27-4.
What is the molecular formula of Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate?
The molecular formula of Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate is C14H18Cl2N4O11S.
What is the molecular weight of Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate?
The molecular weight of Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate is 520.00696 g/mol.
Where can I buy Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate?
You can request a quote for Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate?
Yes, CoreyChem provides custom synthesis services for Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.