[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate

C16H12F4O2S — CID 91721137

IUPAC[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F4O2S/c1-23-11-7-5-10(6-8-11)15(21)22-9-12-13(16(18,19)20)3-2-4-14(12)17/h2-8H,9H2,1H3
InChIKeyCHBKJHAAMVMKLN-UHFFFAOYSA-N
MW344.33 g/mol
LogP4.92
Rot. Bonds4

About [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate

[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate (PubChem CID 91721137) has the molecular formula C16H12F4O2S and a molecular weight of 344.33 g/mol. Its IUPAC name is [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate
PubChem CID91721137
Molecular FormulaC16H12F4O2S
Molecular Weight344.33 g/mol
Exact Mass344.05
IUPAC Name[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F4O2S/c1-23-11-7-5-10(6-8-11)15(21)22-9-12-13(16(18,19)20)3-2-4-14(12)17/h2-8H,9H2,1H3
InChIKeyCHBKJHAAMVMKLN-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate?
The IUPAC name of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate (CID 91721137) is [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate?
The canonical SMILES for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1.
What is the InChIKey of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate?
The InChIKey is CHBKJHAAMVMKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2S/c1-23-11-7-5-10(6-8-11)15(21)22-9-12-13(16(18,19)20)3-2-4-14(12)17/h2-8H,9H2,1H3.
What are the key properties of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate?
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate has a molecular weight of 344.33 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 91721137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).