(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate

C5H7F5O3S — CID 86615366

IUPAC(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate
SMILESCC(CF)(CF)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F5O3S/c1-4(2-6,3-7)13-14(11,12)5(8,9)10/h2-3H2,1H3
InChIKeyANNTWNYLPDTOLK-UHFFFAOYSA-N
MW242.16 g/mol
LogP1.55
Rot. Bonds4

About (1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate

(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate (PubChem CID 86615366) has the molecular formula C5H7F5O3S and a molecular weight of 242.16 g/mol. Its IUPAC name is (1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate
PubChem CID86615366
Molecular FormulaC5H7F5O3S
Molecular Weight242.16 g/mol
Exact Mass242.00
IUPAC Name(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate
SMILESCC(CF)(CF)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F5O3S/c1-4(2-6,3-7)13-14(11,12)5(8,9)10/h2-3H2,1H3
InChIKeyANNTWNYLPDTOLK-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.55
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 (1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate (CID 86615366) is (1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate is CC(CF)(CF)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate?
The InChIKey is ANNTWNYLPDTOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F5O3S/c1-4(2-6,3-7)13-14(11,12)5(8,9)10/h2-3H2,1H3.
What are the key properties of (1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate?
(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate has a molecular weight of 242.16 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86615366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).