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

C16H13F3O2S — CID 91721114

IUPAC[2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O2S/c1-22-13-8-6-11(7-9-13)15(20)21-10-12-4-2-3-5-14(12)16(17,18)19/h2-9H,10H2,1H3
InChIKeyDKTXCMZBYCZSRY-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.78
Rot. Bonds4

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

[2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate (PubChem CID 91721114) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate
PubChem CID91721114
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O2S/c1-22-13-8-6-11(7-9-13)15(20)21-10-12-4-2-3-5-14(12)16(17,18)19/h2-9H,10H2,1H3
InChIKeyDKTXCMZBYCZSRY-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 102335909
[2-(trifluoromethyl)phenyl]methyl 3-(methylsulfamoyl)benzoate
CID 2607771
[2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate
CID 47028697
benzoyl 4-methylsulfanylbenzoate
CID 88817046
[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 71820618
[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550567
methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
1-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 71803918
[2-(trifluoromethyl)phenyl]methyl imidazo[1,2-a]pyridine-2-carboxylate
CID 7226410
O-[[2-(trifluoromethyl)phenyl]methyl]hydroxylamine;hydrochloride
CID 18525982
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate (CID 91721114) is [2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate?
The InChIKey is DKTXCMZBYCZSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-22-13-8-6-11(7-9-13)15(20)21-10-12-4-2-3-5-14(12)16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate?
[2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate has a molecular weight of 326.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 91721114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).