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

C16H12F4O2S — CID 91715797

IUPAC[2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C16H12F4O2S/c1-23-14-8-3-2-5-10(14)15(21)22-9-11-12(16(18,19)20)6-4-7-13(11)17/h2-8H,9H2,1H3
InChIKeyXASZMTMZNBGJKW-UHFFFAOYSA-N
MW344.33 g/mol
LogP4.92
Rot. Bonds4

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

[2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate (PubChem CID 91715797) has the molecular formula C16H12F4O2S and a molecular weight of 344.33 g/mol. Its IUPAC name is [2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate
PubChem CID91715797
Molecular FormulaC16H12F4O2S
Molecular Weight344.33 g/mol
Exact Mass344.05
IUPAC Name[2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C16H12F4O2S/c1-23-14-8-3-2-5-10(14)15(21)22-9-11-12(16(18,19)20)6-4-7-13(11)17/h2-8H,9H2,1H3
InChIKeyXASZMTMZNBGJKW-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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Related Compounds

1-fluoro-2-(methoxymethyl)-3-(trifluoromethyl)benzene
CID 91726979
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate
CID 91726949
bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324837
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
CID 91726947
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
(2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone
CID 112745680
5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
CID 91726971
2-methylbutyl 2-methylsulfanylbenzoate
CID 91721129
2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 115682836
2-propylpentyl 2-methylsulfanylbenzoate
CID 91724978

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate?
The IUPAC name of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate (CID 91715797) is [2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate?
The canonical SMILES for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCc1c(F)cccc1C(F)(F)F.
What is the InChIKey of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate?
The InChIKey is XASZMTMZNBGJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2S/c1-23-14-8-3-2-5-10(14)15(21)22-9-11-12(16(18,19)20)6-4-7-13(11)17/h2-8H,9H2,1H3.
What are the key properties of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate?
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-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 2-methylsulfanylbenzoate is sourced from PubChem (CID 91715797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).