dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate

C26H23F3O8S — CID 134872919

IUPACdibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate
SMILESO=C(OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23F3O8S/c27-26(28,29)38(32,33)37-23(25(31)36-18-21-14-8-3-9-15-21)22(34-16-19-10-4-1-5-11-19)24(30)35-17-20-12-6-2-7-13-20/h1-15,22-23H,16-18H2/t22-,23+/m0/s1
InChIKeyGCGXZQYDKIFFKL-XZOQPEGZSA-N
MW552.52 g/mol
LogP4.29
Rot. Bonds12

About dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate

dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate (PubChem CID 134872919) has the molecular formula C26H23F3O8S and a molecular weight of 552.52 g/mol. Its IUPAC name is dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate.

Molecular Properties

Compound Namedibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate
PubChem CID134872919
Molecular FormulaC26H23F3O8S
Molecular Weight552.52 g/mol
Exact Mass552.11
IUPAC Namedibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate
SMILESO=C(OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23F3O8S/c27-26(28,29)38(32,33)37-23(25(31)36-18-21-14-8-3-9-15-21)22(34-16-19-10-4-1-5-11-19)24(30)35-17-20-12-6-2-7-13-20/h1-15,22-23H,16-18H2/t22-,23+/m0/s1
InChIKeyGCGXZQYDKIFFKL-XZOQPEGZSA-N
XLogP4.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (S)-2-trifluoromethanesulfonyloxybutyrate
CID 86622523
tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate
CID 135079808
[(3R,4S,5R)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759554
[(3R,4R,5R)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759555
[(3S,4R,5R)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759556
[(3R,4R,5S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759557
methyl (1S,2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)cyclohexane-1-carboxylate
CID 102427925
[(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
CID 46180499
dimethyl (2R,3R)-2,3-bis(phenylmethoxy)butanedioate
CID 54082904
[(2R,3R,4R)-5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 102490213
(2R,3S,4S)-1,3,4-Tris(benzyloxy)-5-oxopentan-2-yl methanesulfonate
CID 118108872
[5-Oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 118108874

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate?
The IUPAC name of dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate (CID 134872919) is dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate.
What is the SMILES notation for dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate?
The canonical SMILES for dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate is O=C(OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate?
The InChIKey is GCGXZQYDKIFFKL-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H23F3O8S/c27-26(28,29)38(32,33)37-23(25(31)36-18-21-14-8-3-9-15-21)22(34-16-19-10-4-1-5-11-19)24(30)35-17-20-12-6-2-7-13-20/h1-15,22-23H,16-18H2/t22-,23+/m0/s1.
What are the key properties of dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate?
dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate has a molecular weight of 552.52 g/mol, XLogP of 4.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,3R)-2-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butanedioate is sourced from PubChem (CID 134872919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).