2-methylpentan-3-yl trifluoromethanesulfonate

C7H13F3O3S — CID 12568624

IUPAC2-methylpentan-3-yl trifluoromethanesulfonate
SMILESCCC(OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C7H13F3O3S/c1-4-6(5(2)3)13-14(11,12)7(8,9)10/h5-6H,4H2,1-3H3
InChIKeyLFDMJPXDPXMYHJ-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.29
Rot. Bonds4

About 2-methylpentan-3-yl trifluoromethanesulfonate

2-methylpentan-3-yl trifluoromethanesulfonate (PubChem CID 12568624) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 2-methylpentan-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methylpentan-3-yl trifluoromethanesulfonate
PubChem CID12568624
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name2-methylpentan-3-yl trifluoromethanesulfonate
SMILESCCC(OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C7H13F3O3S/c1-4-6(5(2)3)13-14(11,12)7(8,9)10/h5-6H,4H2,1-3H3
InChIKeyLFDMJPXDPXMYHJ-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 2-methylpentan-3-yl trifluoromethanesulfonate?
The IUPAC name of 2-methylpentan-3-yl trifluoromethanesulfonate (CID 12568624) is 2-methylpentan-3-yl trifluoromethanesulfonate.
What is the SMILES notation for 2-methylpentan-3-yl trifluoromethanesulfonate?
The canonical SMILES for 2-methylpentan-3-yl trifluoromethanesulfonate is CCC(OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of 2-methylpentan-3-yl trifluoromethanesulfonate?
The InChIKey is LFDMJPXDPXMYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-4-6(5(2)3)13-14(11,12)7(8,9)10/h5-6H,4H2,1-3H3.
What are the key properties of 2-methylpentan-3-yl trifluoromethanesulfonate?
2-methylpentan-3-yl trifluoromethanesulfonate has a molecular weight of 234.24 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 12568624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).