[(2S)-butan-2-yl] trifluoromethanesulfonate

C5H9F3O3S — CID 89451412

IUPAC[(2S)-butan-2-yl] trifluoromethanesulfonate
SMILESCC[C@H](C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-3-4(2)11-12(9,10)5(6,7)8/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyDNRDXSLVCZJRKI-BYPYZUCNSA-N
MW206.18 g/mol
LogP1.65
Rot. Bonds3

About [(2S)-butan-2-yl] trifluoromethanesulfonate

[(2S)-butan-2-yl] trifluoromethanesulfonate (PubChem CID 89451412) has the molecular formula C5H9F3O3S and a molecular weight of 206.18 g/mol. Its IUPAC name is [(2S)-butan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] trifluoromethanesulfonate
PubChem CID89451412
Molecular FormulaC5H9F3O3S
Molecular Weight206.18 g/mol
Exact Mass206.02
IUPAC Name[(2S)-butan-2-yl] trifluoromethanesulfonate
SMILESCC[C@H](C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-3-4(2)11-12(9,10)5(6,7)8/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyDNRDXSLVCZJRKI-BYPYZUCNSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(2S)-butan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-butan-2-yl] trifluoromethanesulfonate (CID 89451412) is [(2S)-butan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-butan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-butan-2-yl] trifluoromethanesulfonate is CC[C@H](C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2S)-butan-2-yl] trifluoromethanesulfonate?
The InChIKey is DNRDXSLVCZJRKI-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9F3O3S/c1-3-4(2)11-12(9,10)5(6,7)8/h4H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] trifluoromethanesulfonate?
[(2S)-butan-2-yl] trifluoromethanesulfonate has a molecular weight of 206.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89451412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).