methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate

C14H14F6O4S — CID 143750299

IUPACmethyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C(CC(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F6O4S/c1-24-12(21)6-7-25(22,23)11(8-13(15,16)17)9-4-2-3-5-10(9)14(18,19)20/h2-5,11H,6-8H2,1H3
InChIKeyYWHYBFGAEGTIRE-UHFFFAOYSA-N
MW392.32 g/mol
LogP3.68
Rot. Bonds6

About methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate

methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate (PubChem CID 143750299) has the molecular formula C14H14F6O4S and a molecular weight of 392.32 g/mol. Its IUPAC name is methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate
PubChem CID143750299
Molecular FormulaC14H14F6O4S
Molecular Weight392.32 g/mol
Exact Mass392.05
IUPAC Namemethyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C(CC(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F6O4S/c1-24-12(21)6-7-25(22,23)11(8-13(15,16)17)9-4-2-3-5-10(9)14(18,19)20/h2-5,11H,6-8H2,1H3
InChIKeyYWHYBFGAEGTIRE-UHFFFAOYSA-N
XLogP3.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate (CID 143750299) is methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)C(CC(F)(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate?
The InChIKey is YWHYBFGAEGTIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6O4S/c1-24-12(21)6-7-25(22,23)11(8-13(15,16)17)9-4-2-3-5-10(9)14(18,19)20/h2-5,11H,6-8H2,1H3.
What are the key properties of methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate?
methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate has a molecular weight of 392.32 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate is sourced from PubChem (CID 143750299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).