benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate

C12H12BrF3O5S — CID 11090772

IUPACbenzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate
SMILESO=C(OCc1ccccc1)C(CCBr)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12BrF3O5S/c13-7-6-10(21-22(18,19)12(14,15)16)11(17)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyGBFNXTAWWMBENX-UHFFFAOYSA-N
MW405.19 g/mol
LogP2.75
Rot. Bonds7

About benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate

benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 11090772) has the molecular formula C12H12BrF3O5S and a molecular weight of 405.19 g/mol. Its IUPAC name is benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Namebenzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID11090772
Molecular FormulaC12H12BrF3O5S
Molecular Weight405.19 g/mol
Exact Mass403.95
IUPAC Namebenzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate
SMILESO=C(OCc1ccccc1)C(CCBr)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12BrF3O5S/c13-7-6-10(21-22(18,19)12(14,15)16)11(17)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyGBFNXTAWWMBENX-UHFFFAOYSA-N
XLogP2.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
CID 11035557
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
benzyl 2-amino-4-bromobutanoate
CID 18467389
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
CID 140526627
benzyl 2-(2,2,2-trifluoroethylsulfonyloxy)propanoate
CID 87077899
3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 18926415
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
CID 174385767
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate (CID 11090772) is benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate is O=C(OCc1ccccc1)C(CCBr)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is GBFNXTAWWMBENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O5S/c13-7-6-10(21-22(18,19)12(14,15)16)11(17)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate?
benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 405.19 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 11090772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).