methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate

C9H15F3O4S — CID 86760080

IUPACmethyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate
SMILESCOC(=O)C(C)(CC(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-6(2)5-8(3,7(13)16-4)17(14,15)9(10,11)12/h6H,5H2,1-4H3
InChIKeyJLFVWQWFCHOKAY-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.90
Rot. Bonds4

About methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate

methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate (PubChem CID 86760080) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate
PubChem CID86760080
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Namemethyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate
SMILESCOC(=O)C(C)(CC(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-6(2)5-8(3,7(13)16-4)17(14,15)9(10,11)12/h6H,5H2,1-4H3
InChIKeyJLFVWQWFCHOKAY-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate?
The IUPAC name of methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate (CID 86760080) is methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate.
What is the SMILES notation for methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate?
The canonical SMILES for methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate is COC(=O)C(C)(CC(C)C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate?
The InChIKey is JLFVWQWFCHOKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-6(2)5-8(3,7(13)16-4)17(14,15)9(10,11)12/h6H,5H2,1-4H3.
What are the key properties of methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate?
methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate has a molecular weight of 276.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate is sourced from PubChem (CID 86760080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).