3-Isothiocyanatophenyl benzoate
TL;DR: 3-Isothiocyanatophenyl benzoate (CAS 3125-75-5) is a chemical compound with molecular formula C14H9NO2S and molecular weight 255.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-isothiocyanatophenyl) benzoate
Also Known As: (3-isothiocyanatophenyl) Benzoate, 3-ISOTHIOCYANATOPHENYL BENZOATE, Phenol, 3-isothiocyanato-, 1-benzoate
| Molecular Formula | C14H9NO2S |
|---|---|
| Molecular Weight | 255.04 g/mol |
| LogP | 3.6401 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 255.0354 |
| Heavy Atoms | 18 |
| Complexity | 604.20087 |
Chemical Identifiers
| CAS Number | 3125-75-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)N=C=S |
Product Overview
3-Isothiocyanatophenyl benzoate (CAS 3125-75-5), with molecular formula C14H9NO2S and molecular weight 255.04 g/mol. IUPAC: (3-isothiocyanatophenyl) benzoate.
Chemical Property Profile of 3-Isothiocyanatophenyl benzoate
Property Insights of 3-Isothiocyanatophenyl benzoate
The XLogP value of 3.6401 indicates that 3-Isothiocyanatophenyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.66 Ų, 3-Isothiocyanatophenyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Isothiocyanatophenyl benzoate has 0 hydrogen bond donor(s) and 4 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-Isothiocyanatophenyl benzoate?
The CAS number of 3-Isothiocyanatophenyl benzoate is 3125-75-5.
What is the molecular formula of 3-Isothiocyanatophenyl benzoate?
The molecular formula of 3-Isothiocyanatophenyl benzoate is C14H9NO2S.
What is the molecular weight of 3-Isothiocyanatophenyl benzoate?
The molecular weight of 3-Isothiocyanatophenyl benzoate is 255.04 g/mol.
Where can I buy 3-Isothiocyanatophenyl benzoate?
You can request a quote for 3-Isothiocyanatophenyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isothiocyanatophenyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Isothiocyanatophenyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.