(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid

C11H11F3O5S — CID 118106737

IUPAC(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid
SMILESCC(c1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H11F3O5S/c1-7(8-5-3-2-4-6-8)9(10(15)16)19-20(17,18)11(12,13)14/h2-7,9H,1H3,(H,15,16)/t7?,9-/m1/s1
InChIKeyDJFKYKGRPZWEEP-NHSZFOGYSA-N
MW312.27 g/mol
LogP2.11
Rot. Bonds5

About (2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid

(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid (PubChem CID 118106737) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is (2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid
PubChem CID118106737
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Name(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid
SMILESCC(c1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H11F3O5S/c1-7(8-5-3-2-4-6-8)9(10(15)16)19-20(17,18)11(12,13)14/h2-7,9H,1H3,(H,15,16)/t7?,9-/m1/s1
InChIKeyDJFKYKGRPZWEEP-NHSZFOGYSA-N
XLogP2.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
azane;[iodo(phenyl)methyl] trifluoromethanesulfonate
CID 175222940
azane;[bromo(phenyl)methyl] trifluoromethanesulfonate
CID 175388177
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
2-fluoro-3-hydroxy-4-phenylpentanoic acid
CID 79366366
2-methyl-3-phenylbutanoic acid
CID 29759
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
CID 102621600
[(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate
CID 130217154
[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate
CID 58280565

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid?
The IUPAC name of (2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid (CID 118106737) is (2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid is CC(c1ccccc1)[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid?
The InChIKey is DJFKYKGRPZWEEP-NHSZFOGYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-7(8-5-3-2-4-6-8)9(10(15)16)19-20(17,18)11(12,13)14/h2-7,9H,1H3,(H,15,16)/t7?,9-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid?
(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid has a molecular weight of 312.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid is sourced from PubChem (CID 118106737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).