methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate

C11H16F6O3S — CID 59378447

IUPACmethyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
SMILESCOC(=O)C(CCC(OC)C(F)(F)F)SCCC(F)(F)F
InChIInChI=1S/C11H16F6O3S/c1-19-8(11(15,16)17)4-3-7(9(18)20-2)21-6-5-10(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyALQHPYFNYDVKJH-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.57
Rot. Bonds8

About methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate

methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate (PubChem CID 59378447) has the molecular formula C11H16F6O3S and a molecular weight of 342.30 g/mol. Its IUPAC name is methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
PubChem CID59378447
Molecular FormulaC11H16F6O3S
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Namemethyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
SMILESCOC(=O)C(CCC(OC)C(F)(F)F)SCCC(F)(F)F
InChIInChI=1S/C11H16F6O3S/c1-19-8(11(15,16)17)4-3-7(9(18)20-2)21-6-5-10(12,13)14/h7-8H,3-6H2,1-2H3
InChIKeyALQHPYFNYDVKJH-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The IUPAC name of methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate (CID 59378447) is methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate.
What is the SMILES notation for methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The canonical SMILES for methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate is COC(=O)C(CCC(OC)C(F)(F)F)SCCC(F)(F)F.
What is the InChIKey of methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
The InChIKey is ALQHPYFNYDVKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O3S/c1-19-8(11(15,16)17)4-3-7(9(18)20-2)21-6-5-10(12,13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate?
methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate has a molecular weight of 342.30 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6,6-trifluoro-5-methoxy-2-(3,3,3-trifluoropropylsulfanyl)hexanoate is sourced from PubChem (CID 59378447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).