2,2-dimethylpropyl trifluoromethanesulfonate

C6H11F3O3S — CID 15696281

IUPAC2,2-dimethylpropyl trifluoromethanesulfonate
SMILESCC(C)(C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-5(2,3)4-12-13(10,11)6(7,8)9/h4H2,1-3H3
InChIKeyDAYGMTZDTVBMPO-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.90
Rot. Bonds2

About 2,2-dimethylpropyl trifluoromethanesulfonate

2,2-dimethylpropyl trifluoromethanesulfonate (PubChem CID 15696281) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is 2,2-dimethylpropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl trifluoromethanesulfonate
PubChem CID15696281
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Name2,2-dimethylpropyl trifluoromethanesulfonate
SMILESCC(C)(C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-5(2,3)4-12-13(10,11)6(7,8)9/h4H2,1-3H3
InChIKeyDAYGMTZDTVBMPO-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.90
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 2,2-dimethylpropyl trifluoromethanesulfonate?
The IUPAC name of 2,2-dimethylpropyl trifluoromethanesulfonate (CID 15696281) is 2,2-dimethylpropyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl trifluoromethanesulfonate?
The canonical SMILES for 2,2-dimethylpropyl trifluoromethanesulfonate is CC(C)(C)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,2-dimethylpropyl trifluoromethanesulfonate?
The InChIKey is DAYGMTZDTVBMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-5(2,3)4-12-13(10,11)6(7,8)9/h4H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl trifluoromethanesulfonate?
2,2-dimethylpropyl trifluoromethanesulfonate has a molecular weight of 220.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl trifluoromethanesulfonate is sourced from PubChem (CID 15696281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).