propan-2-yl trifluoromethanesulfonate

C4H7F3O3S — CID 10877967

IUPACpropan-2-yl trifluoromethanesulfonate
SMILESCC(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-3(2)10-11(8,9)4(5,6)7/h3H,1-2H3
InChIKeyNDJBHBQUEAGIOB-UHFFFAOYSA-N
MW192.16 g/mol
LogP1.26
Rot. Bonds2

About propan-2-yl trifluoromethanesulfonate

propan-2-yl trifluoromethanesulfonate (PubChem CID 10877967) has the molecular formula C4H7F3O3S and a molecular weight of 192.16 g/mol. Its IUPAC name is propan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namepropan-2-yl trifluoromethanesulfonate
PubChem CID10877967
Molecular FormulaC4H7F3O3S
Molecular Weight192.16 g/mol
Exact Mass192.01
IUPAC Namepropan-2-yl trifluoromethanesulfonate
SMILESCC(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-3(2)10-11(8,9)4(5,6)7/h3H,1-2H3
InChIKeyNDJBHBQUEAGIOB-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 51.26
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 propan-2-yl trifluoromethanesulfonate?
The IUPAC name of propan-2-yl trifluoromethanesulfonate (CID 10877967) is propan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for propan-2-yl trifluoromethanesulfonate?
The canonical SMILES for propan-2-yl trifluoromethanesulfonate is CC(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of propan-2-yl trifluoromethanesulfonate?
The InChIKey is NDJBHBQUEAGIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S/c1-3(2)10-11(8,9)4(5,6)7/h3H,1-2H3.
What are the key properties of propan-2-yl trifluoromethanesulfonate?
propan-2-yl trifluoromethanesulfonate has a molecular weight of 192.16 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 10877967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).