methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate

C11H11F3O2S — CID 66611233

IUPACmethyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(SCC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c1-16-10(15)6-8-2-4-9(5-3-8)17-7-11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyJIRRLBSFMDXCOD-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate

methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate (PubChem CID 66611233) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate
PubChem CID66611233
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Namemethyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(SCC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c1-16-10(15)6-8-2-4-9(5-3-8)17-7-11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyJIRRLBSFMDXCOD-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate (CID 66611233) is methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate is COC(=O)Cc1ccc(SCC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate?
The InChIKey is JIRRLBSFMDXCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-16-10(15)6-8-2-4-9(5-3-8)17-7-11(12,13)14/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate?
methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate has a molecular weight of 264.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 66611233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).