tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate

C10H17F3O6S — CID 118877890

IUPACtert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCOCCC(OS(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17F3O6S/c1-9(2,3)18-8(14)7(5-6-17-4)19-20(15,16)10(11,12)13/h7H,5-6H2,1-4H3
InChIKeyQNGXDONNXUYLJB-UHFFFAOYSA-N
MW322.30 g/mol
LogP1.60
Rot. Bonds6

About tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate

tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 118877890) has the molecular formula C10H17F3O6S and a molecular weight of 322.30 g/mol. Its IUPAC name is tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID118877890
Molecular FormulaC10H17F3O6S
Molecular Weight322.30 g/mol
Exact Mass322.07
IUPAC Nametert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCOCCC(OS(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17F3O6S/c1-9(2,3)18-8(14)7(5-6-17-4)19-20(15,16)10(11,12)13/h7H,5-6H2,1-4H3
InChIKeyQNGXDONNXUYLJB-UHFFFAOYSA-N
XLogP1.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate
CID 167496461
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
CID 165125433
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021
[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
CID 59038139
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929
(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate
CID 87757423
methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
CID 59544976
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate
CID 66337989
tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate
CID 88563100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate (CID 118877890) is tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate is COCCC(OS(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is QNGXDONNXUYLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O6S/c1-9(2,3)18-8(14)7(5-6-17-4)19-20(15,16)10(11,12)13/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate?
tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 322.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 118877890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).