tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate

C14H17F3O5S — CID 25259681

IUPACtert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O5S/c1-13(2,3)21-12(18)11(9-10-7-5-4-6-8-10)22-23(19,20)14(15,16)17/h4-8,11H,9H2,1-3H3/t11-/m0/s1
InChIKeyOXZLDLQVWIGMKK-NSHDSACASA-N
MW354.35 g/mol
LogP2.81
Rot. Bonds5

About tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate

tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 25259681) has the molecular formula C14H17F3O5S and a molecular weight of 354.35 g/mol. Its IUPAC name is tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID25259681
Molecular FormulaC14H17F3O5S
Molecular Weight354.35 g/mol
Exact Mass354.07
IUPAC Nametert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O5S/c1-13(2,3)21-12(18)11(9-10-7-5-4-6-8-10)22-23(19,20)14(15,16)17/h4-8,11H,9H2,1-3H3/t11-/m0/s1
InChIKeyOXZLDLQVWIGMKK-NSHDSACASA-N
XLogP2.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate (CID 25259681) is tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is OXZLDLQVWIGMKK-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3O5S/c1-13(2,3)21-12(18)11(9-10-7-5-4-6-8-10)22-23(19,20)14(15,16)17/h4-8,11H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 354.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 25259681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).