3,3-dimethylbutan-2-yl trifluoromethanesulfonate

C7H13F3O3S — CID 59590860

IUPAC3,3-dimethylbutan-2-yl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C7H13F3O3S/c1-5(6(2,3)4)13-14(11,12)7(8,9)10/h5H,1-4H3
InChIKeyZLCPMRMEITVEBI-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.29
Rot. Bonds2

About 3,3-dimethylbutan-2-yl trifluoromethanesulfonate

3,3-dimethylbutan-2-yl trifluoromethanesulfonate (PubChem CID 59590860) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl trifluoromethanesulfonate
PubChem CID59590860
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name3,3-dimethylbutan-2-yl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C7H13F3O3S/c1-5(6(2,3)4)13-14(11,12)7(8,9)10/h5H,1-4H3
InChIKeyZLCPMRMEITVEBI-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.29
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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Related Compounds

Butan-2-yl trifluoromethanesulfonate
CID 71400964
3,3-Difluoro-2,2-dimethylbutyl methanesulfonate
CID 125424359
3,3-Dimethylbutyl trifluoromethanesulfonate
CID 11333771
2,2-Dimethylpropyl trifluoromethanesulfonate
CID 15696281
4,4,4-Trifluoro-2,2-dimethylbutyl methanesulfonate
CID 86619659
[(2R)-butan-2-yl] trifluoromethanesulfonate
CID 89257082
3-Methyl-2-butyl Trifluoromethanesulfonate
CID 89440805
[(2S)-butan-2-yl] trifluoromethanesulfonate
CID 89451412
(1,1,1-Trifluoro-3-methylbutan-2-yl) methanesulfonate
CID 164837318
2-Methylpentan-3-yl trifluoromethanesulfonate
CID 12568624
(6,6,6-Trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate
CID 101012561
1-(1-Methylcyclopropyl)ethyl trifluoromethanesulfonate
CID 102621418

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl trifluoromethanesulfonate?
The IUPAC name of 3,3-dimethylbutan-2-yl trifluoromethanesulfonate (CID 59590860) is 3,3-dimethylbutan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 3,3-dimethylbutan-2-yl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl trifluoromethanesulfonate?
The InChIKey is ZLCPMRMEITVEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-5(6(2,3)4)13-14(11,12)7(8,9)10/h5H,1-4H3.
What are the key properties of 3,3-dimethylbutan-2-yl trifluoromethanesulfonate?
3,3-dimethylbutan-2-yl trifluoromethanesulfonate has a molecular weight of 234.24 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 59590860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).