methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate

C11H11F3O3S — CID 13323609

IUPACmethyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3S/c1-7(10(15)16-2)17-8-3-5-9(6-4-8)18-11(12,13)14/h3-7H,1-2H3
InChIKeyCHTUFHGALPRBTN-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.24
Rot. Bonds4

About methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate

methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate (PubChem CID 13323609) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate
PubChem CID13323609
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Namemethyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3S/c1-7(10(15)16-2)17-8-3-5-9(6-4-8)18-11(12,13)14/h3-7H,1-2H3
InChIKeyCHTUFHGALPRBTN-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate?
The IUPAC name of methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate (CID 13323609) is methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate is COC(=O)C(C)Oc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate?
The InChIKey is CHTUFHGALPRBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-7(10(15)16-2)17-8-3-5-9(6-4-8)18-11(12,13)14/h3-7H,1-2H3.
What are the key properties of methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate?
methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate has a molecular weight of 280.27 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate is sourced from PubChem (CID 13323609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).