![ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) structure](/static/products/3112/31121-19-4.webp)
ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)
TL;DR: ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) (CAS 31121-19-4) is a chemical compound with molecular formula C27H30ClFN6O7S2 and molecular weight 668.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
Also Known As: ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1), 3-[[4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1, 3-[[4-[[4-[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]-2-chloranyl-phenoxy]methyl]phenyl]carbonylamino]benzenesulfonyl fluoride; ethanesulfonic acid, 3-[[[4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]phenyl]-oxomethyl]amino]benzenesulfonyl fluoride; ethanesulfonic acid, 3-[[4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride; ethanesulfonic acid
| Molecular Formula | C27H30ClFN6O7S2 |
|---|---|
| Molecular Weight | 668.13 g/mol |
| LogP | 3.9091 |
| Topological Polar Surface Area | 224.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 668.12897 |
| Heavy Atoms | 44 |
| Complexity | 1130.0 |
Chemical Identifiers
| CAS Number | 31121-19-4 |
|---|---|
| SMILES | CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC=C(C=C3)C(=O)NC4=CC(=CC=C4)S(=O)(=O)F)Cl)N)N)C |
| InChIKey | BXRRMNIIFRHSGQ-UHFFFAOYSA-N |
Product Overview
ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) (CAS 31121-19-4), with molecular formula C27H30ClFN6O7S2 and molecular weight 668.13 g/mol. IUPAC: 3-[[4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid.
Chemical Property Profile of ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)
Property Insights of ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)
The XLogP value of 3.9091 indicates that ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 224.0 Ų indicates high polarity, suggesting ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)?
The CAS number of ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) is 31121-19-4.
What is the molecular formula of ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)?
The molecular formula of ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) is C27H30ClFN6O7S2.
What is the molecular weight of ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)?
The molecular weight of ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) is 668.13 g/mol.
Where can I buy ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)?
You can request a quote for ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1)?
Yes, KEHONG BIO provides custom synthesis services for ethanesulfonic acid- 3-[(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenoxy]methyl}benzoyl)amino]benzenesulfonyl fluoride(1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.