2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate

C13H15F3O5S — CID 140526627

IUPAC2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCC[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCCc1ccccc1
InChIInChI=1S/C13H15F3O5S/c1-2-11(21-22(18,19)13(14,15)16)12(17)20-9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyJJAOYJDJJMLEJN-NSHDSACASA-N
MW340.32 g/mol
LogP2.42
Rot. Bonds7

About 2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate

2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 140526627) has the molecular formula C13H15F3O5S and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Name2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID140526627
Molecular FormulaC13H15F3O5S
Molecular Weight340.32 g/mol
Exact Mass340.06
IUPAC Name2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCC[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCCc1ccccc1
InChIInChI=1S/C13H15F3O5S/c1-2-11(21-22(18,19)13(14,15)16)12(17)20-9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyJJAOYJDJJMLEJN-NSHDSACASA-N
XLogP2.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.42
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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Related Compounds

bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate
CID 11090772
benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
CID 11035557
3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 18926415
2-phenylethyl acetate
CID 7654
[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
CID 59038139
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
2-(2-phenylethoxy)ethyl trifluoromethanesulfonate
CID 86626735
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
acetic acid;2-phenylethyl acetate
CID 174791962
2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 88766857

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of 2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate (CID 140526627) is 2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for 2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for 2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate is CC[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is JJAOYJDJJMLEJN-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F3O5S/c1-2-11(21-22(18,19)13(14,15)16)12(17)20-9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate?
2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 340.32 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 140526627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).