thiobenzyl N-heptafluorobutyrylanthranilate
TL;DR: thiobenzyl N-heptafluorobutyrylanthranilate (CAS 87052-63-9) is a chemical compound with molecular formula C18H12F7NO2S and molecular weight 439.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-benzyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzenecarbothioate
Also Known As: TBHBA, Thiobenzyl N-heptafluorobutyrylanthranilate, thiobenzylN-heptafluorobutyrylanthranilate, S-benzyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzenecarbothioate, s-benzyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]benzenecarbothioate
| Molecular Formula | C18H12F7NO2S |
|---|---|
| Molecular Weight | 439.05 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 71.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 439.0477 |
| Heavy Atoms | 29 |
| Complexity | 591.0 |
Chemical Identifiers
| CAS Number | 87052-63-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSC(=O)C2=CC=CC=C2NC(=O)C(C(C(F)(F)F)(F)F)(F)F |
| InChIKey | QQIQOXWHMJDAHF-UHFFFAOYSA-N |
Product Overview
thiobenzyl N-heptafluorobutyrylanthranilate (CAS 87052-63-9), with molecular formula C18H12F7NO2S and molecular weight 439.05 g/mol. IUPAC: S-benzyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzenecarbothioate.
Chemical Property Profile of thiobenzyl N-heptafluorobutyrylanthranilate
Property Insights of thiobenzyl N-heptafluorobutyrylanthranilate
The XLogP value of 6.0 indicates that thiobenzyl N-heptafluorobutyrylanthranilate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.5 Ų falls within the moderate polarity range, balancing permeability and solubility for thiobenzyl N-heptafluorobutyrylanthranilate. Following Lipinski's Rule of Five, thiobenzyl N-heptafluorobutyrylanthranilate has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of thiobenzyl N-heptafluorobutyrylanthranilate?
The CAS number of thiobenzyl N-heptafluorobutyrylanthranilate is 87052-63-9.
What is the molecular formula of thiobenzyl N-heptafluorobutyrylanthranilate?
The molecular formula of thiobenzyl N-heptafluorobutyrylanthranilate is C18H12F7NO2S.
What is the molecular weight of thiobenzyl N-heptafluorobutyrylanthranilate?
The molecular weight of thiobenzyl N-heptafluorobutyrylanthranilate is 439.05 g/mol.
Where can I buy thiobenzyl N-heptafluorobutyrylanthranilate?
You can request a quote for thiobenzyl N-heptafluorobutyrylanthranilate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for thiobenzyl N-heptafluorobutyrylanthranilate?
Yes, KEHONG BIO provides custom synthesis services for thiobenzyl N-heptafluorobutyrylanthranilate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.