methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate

C8H13F3O5S — CID 11747870

IUPACmethyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O5S/c1-5(2)4-6(7(12)15-3)16-17(13,14)8(9,10)11/h5-6H,4H2,1-3H3/t6-/m1/s1
InChIKeyFBQFSHGIENDSCB-ZCFIWIBFSA-N
MW278.25 g/mol
LogP1.44
Rot. Bonds5

About methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate

methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate (PubChem CID 11747870) has the molecular formula C8H13F3O5S and a molecular weight of 278.25 g/mol. Its IUPAC name is methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
PubChem CID11747870
Molecular FormulaC8H13F3O5S
Molecular Weight278.25 g/mol
Exact Mass278.04
IUPAC Namemethyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O5S/c1-5(2)4-6(7(12)15-3)16-17(13,14)8(9,10)11/h5-6H,4H2,1-3H3/t6-/m1/s1
InChIKeyFBQFSHGIENDSCB-ZCFIWIBFSA-N
XLogP1.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929
methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
CID 59544976
methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate
CID 167496461
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
CID 165125433
[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide
CID 101404788
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate
CID 76786035
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021
propan-2-yl trifluoromethanesulfonate
CID 10877967
[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
CID 59038139
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate (CID 11747870) is methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate is COC(=O)[C@@H](CC(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate?
The InChIKey is FBQFSHGIENDSCB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13F3O5S/c1-5(2)4-6(7(12)15-3)16-17(13,14)8(9,10)11/h5-6H,4H2,1-3H3/t6-/m1/s1.
What are the key properties of methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate?
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate has a molecular weight of 278.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate is sourced from PubChem (CID 11747870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).