[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate

C6H9F3O4S — CID 59038139

IUPAC[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
SMILESCC[C@@H](OS(=O)(=O)C(F)(F)F)C(C)=O
InChIInChI=1S/C6H9F3O4S/c1-3-5(4(2)10)13-14(11,12)6(7,8)9/h5H,3H2,1-2H3/t5-/m1/s1
InChIKeyAXVYZEVQYGYGBP-RXMQYKEDSA-N
MW234.19 g/mol
LogP1.22
Rot. Bonds4

About [(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate

[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate (PubChem CID 59038139) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is [(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
PubChem CID59038139
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
SMILESCC[C@@H](OS(=O)(=O)C(F)(F)F)C(C)=O
InChIInChI=1S/C6H9F3O4S/c1-3-5(4(2)10)13-14(11,12)6(7,8)9/h5H,3H2,1-2H3/t5-/m1/s1
InChIKeyAXVYZEVQYGYGBP-RXMQYKEDSA-N
XLogP1.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021
[(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate
CID 88953660
[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate
CID 58280565
2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
CID 140526627
propan-2-yl trifluoromethanesulfonate
CID 10877967
3-methoxypentan-2-one
CID 58979809
ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 85433534
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
methane;3-methoxypentan-2-one
CID 158529059
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
CID 165125433
methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
CID 59544976
methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate
CID 167496461

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate (CID 59038139) is [(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate is CC[C@@H](OS(=O)(=O)C(F)(F)F)C(C)=O.
What is the InChIKey of [(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate?
The InChIKey is AXVYZEVQYGYGBP-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H9F3O4S/c1-3-5(4(2)10)13-14(11,12)6(7,8)9/h5H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of [(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate?
[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate has a molecular weight of 234.19 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59038139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).