3,3-dimethylbutyl trifluoromethanesulfonate

C7H13F3O3S — CID 11333771

IUPAC3,3-dimethylbutyl trifluoromethanesulfonate
SMILESCC(C)(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-6(2,3)4-5-13-14(11,12)7(8,9)10/h4-5H2,1-3H3
InChIKeyMNDHJZXPXLTFCR-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.29
Rot. Bonds3

About 3,3-dimethylbutyl trifluoromethanesulfonate

3,3-dimethylbutyl trifluoromethanesulfonate (PubChem CID 11333771) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 3,3-dimethylbutyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,3-dimethylbutyl trifluoromethanesulfonate
PubChem CID11333771
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name3,3-dimethylbutyl trifluoromethanesulfonate
SMILESCC(C)(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-6(2,3)4-5-13-14(11,12)7(8,9)10/h4-5H2,1-3H3
InChIKeyMNDHJZXPXLTFCR-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl trifluoromethanesulfonate?
The IUPAC name of 3,3-dimethylbutyl trifluoromethanesulfonate (CID 11333771) is 3,3-dimethylbutyl trifluoromethanesulfonate.
What is the SMILES notation for 3,3-dimethylbutyl trifluoromethanesulfonate?
The canonical SMILES for 3,3-dimethylbutyl trifluoromethanesulfonate is CC(C)(C)CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3,3-dimethylbutyl trifluoromethanesulfonate?
The InChIKey is MNDHJZXPXLTFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-6(2,3)4-5-13-14(11,12)7(8,9)10/h4-5H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl trifluoromethanesulfonate?
3,3-dimethylbutyl trifluoromethanesulfonate has a molecular weight of 234.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl trifluoromethanesulfonate is sourced from PubChem (CID 11333771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).