methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate

C9H12F6O4S — CID 57425796

IUPACmethyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate
SMILESCOC(=O)C(CCC(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H12F6O4S/c1-19-7(16)6(2-3-8(10,11)12)20(17,18)5-4-9(13,14)15/h6H,2-5H2,1H3
InChIKeyQFFXZUOAVVSRDE-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.24
Rot. Bonds6

About methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate

methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate (PubChem CID 57425796) has the molecular formula C9H12F6O4S and a molecular weight of 330.25 g/mol. Its IUPAC name is methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate.

Molecular Properties

Compound Namemethyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate
PubChem CID57425796
Molecular FormulaC9H12F6O4S
Molecular Weight330.25 g/mol
Exact Mass330.04
IUPAC Namemethyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate
SMILESCOC(=O)C(CCC(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H12F6O4S/c1-19-7(16)6(2-3-8(10,11)12)20(17,18)5-4-9(13,14)15/h6H,2-5H2,1H3
InChIKeyQFFXZUOAVVSRDE-UHFFFAOYSA-N
XLogP2.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate?
The IUPAC name of methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate (CID 57425796) is methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate.
What is the SMILES notation for methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate?
The canonical SMILES for methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate is COC(=O)C(CCC(F)(F)F)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate?
The InChIKey is QFFXZUOAVVSRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O4S/c1-19-7(16)6(2-3-8(10,11)12)20(17,18)5-4-9(13,14)15/h6H,2-5H2,1H3.
What are the key properties of methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate?
methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate has a molecular weight of 330.25 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate is sourced from PubChem (CID 57425796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).