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

C15H19F3O6S — CID 135079808

IUPACtert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCC(C)(C)OC(=O)[C@H](COCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H19F3O6S/c1-14(2,3)23-13(19)12(24-25(20,21)15(16,17)18)10-22-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyBGNCIFBIDGLHKC-LBPRGKRZSA-N
MW384.37 g/mol
LogP2.78
Rot. Bonds7

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

tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 135079808) has the molecular formula C15H19F3O6S and a molecular weight of 384.37 g/mol. Its IUPAC name is tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID135079808
Molecular FormulaC15H19F3O6S
Molecular Weight384.37 g/mol
Exact Mass384.09
IUPAC Nametert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCC(C)(C)OC(=O)[C@H](COCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H19F3O6S/c1-14(2,3)23-13(19)12(24-25(20,21)15(16,17)18)10-22-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyBGNCIFBIDGLHKC-LBPRGKRZSA-N
XLogP2.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate (CID 135079808) is tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate is CC(C)(C)OC(=O)[C@H](COCc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is BGNCIFBIDGLHKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F3O6S/c1-14(2,3)23-13(19)12(24-25(20,21)15(16,17)18)10-22-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate?
tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 384.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 135079808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).