benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate

C13H15F3O5S — CID 14846067

IUPACbenzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCC(C)C(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C13H15F3O5S/c1-9(2)11(21-22(18,19)13(14,15)16)12(17)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyPRDNZVJNZCYXHK-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.62
Rot. Bonds6

About benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate

benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 14846067) has the molecular formula C13H15F3O5S and a molecular weight of 340.32 g/mol. Its IUPAC name is benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Namebenzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID14846067
Molecular FormulaC13H15F3O5S
Molecular Weight340.32 g/mol
Exact Mass340.06
IUPAC Namebenzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCC(C)C(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C13H15F3O5S/c1-9(2)11(21-22(18,19)13(14,15)16)12(17)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyPRDNZVJNZCYXHK-UHFFFAOYSA-N
XLogP2.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.62
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

benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate
CID 11090772
benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate
CID 87077899
benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
CID 11035557
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-2-aminopropanoate
CID 726858
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate (CID 14846067) is benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate is CC(C)C(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is PRDNZVJNZCYXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5S/c1-9(2)11(21-22(18,19)13(14,15)16)12(17)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3.
What are the key properties of benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate?
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 340.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 14846067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).