dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate

C19H17F3O7S — CID 13388933

IUPACdibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate
SMILESO=C(C[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H17F3O7S/c20-19(21,22)30(25,26)29-16(18(24)28-13-15-9-5-2-6-10-15)11-17(23)27-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeySGNSXZJHIPISGO-INIZCTEOSA-N
MW446.40 g/mol
LogP3.10
Rot. Bonds9

About dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate

dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate (PubChem CID 13388933) has the molecular formula C19H17F3O7S and a molecular weight of 446.40 g/mol. Its IUPAC name is dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate
PubChem CID13388933
Molecular FormulaC19H17F3O7S
Molecular Weight446.40 g/mol
Exact Mass446.06
IUPAC Namedibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate
SMILESO=C(C[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H17F3O7S/c20-19(21,22)30(25,26)29-16(18(24)28-13-15-9-5-2-6-10-15)11-17(23)27-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeySGNSXZJHIPISGO-INIZCTEOSA-N
XLogP3.10
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate?
The IUPAC name of dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate (CID 13388933) is dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate.
What is the SMILES notation for dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate?
The canonical SMILES for dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate is O=C(C[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate?
The InChIKey is SGNSXZJHIPISGO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F3O7S/c20-19(21,22)30(25,26)29-16(18(24)28-13-15-9-5-2-6-10-15)11-17(23)27-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1.
What are the key properties of dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate?
dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate has a molecular weight of 446.40 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate is sourced from PubChem (CID 13388933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).