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

C5H7F3O5S — CID 87372021

IUPAC(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
SMILESCC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C5H7F3O5S/c1-2-3(4(9)10)13-14(11,12)5(6,7)8/h3H,2H2,1H3,(H,9,10)/t3-/m1/s1
InChIKeyTYIVNXBLBLQIOI-GSVOUGTGSA-N
MW236.17 g/mol
LogP0.72
Rot. Bonds4

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

(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid (PubChem CID 87372021) has the molecular formula C5H7F3O5S and a molecular weight of 236.17 g/mol. Its IUPAC name is (2R)-2-(trifluoromethylsulfonyloxy)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
PubChem CID87372021
Molecular FormulaC5H7F3O5S
Molecular Weight236.17 g/mol
Exact Mass236.00
IUPAC Name(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
SMILESCC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C5H7F3O5S/c1-2-3(4(9)10)13-14(11,12)5(6,7)8/h3H,2H2,1H3,(H,9,10)/t3-/m1/s1
InChIKeyTYIVNXBLBLQIOI-GSVOUGTGSA-N
XLogP0.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 50.72
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

[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
CID 59038139
2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
CID 140526627
propan-2-yl trifluoromethanesulfonate
CID 10877967
ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 85433534
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate
CID 58280565
3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 58900342
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
2-acetyloxybutanoic acid
CID 13327294
methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate
CID 167496461
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
CID 165125433
methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
CID 59544976

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(trifluoromethylsulfonyloxy)butanoic acid?
The IUPAC name of (2R)-2-(trifluoromethylsulfonyloxy)butanoic acid (CID 87372021) is (2R)-2-(trifluoromethylsulfonyloxy)butanoic acid.
What is the SMILES notation for (2R)-2-(trifluoromethylsulfonyloxy)butanoic acid?
The canonical SMILES for (2R)-2-(trifluoromethylsulfonyloxy)butanoic acid is CC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-(trifluoromethylsulfonyloxy)butanoic acid?
The InChIKey is TYIVNXBLBLQIOI-GSVOUGTGSA-N. The full InChI is InChI=1S/C5H7F3O5S/c1-2-3(4(9)10)13-14(11,12)5(6,7)8/h3H,2H2,1H3,(H,9,10)/t3-/m1/s1.
What are the key properties of (2R)-2-(trifluoromethylsulfonyloxy)butanoic acid?
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid has a molecular weight of 236.17 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(trifluoromethylsulfonyloxy)butanoic acid is sourced from PubChem (CID 87372021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).