5-methylhexyl trifluoromethanesulfonate

C8H15F3O3S — CID 139845330

IUPAC5-methylhexyl trifluoromethanesulfonate
SMILESCC(C)CCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-7(2)5-3-4-6-14-15(12,13)8(9,10)11/h7H,3-6H2,1-2H3
InChIKeyVOAYIKQZJVXCLZ-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.68
Rot. Bonds6

About 5-methylhexyl trifluoromethanesulfonate

5-methylhexyl trifluoromethanesulfonate (PubChem CID 139845330) has the molecular formula C8H15F3O3S and a molecular weight of 248.27 g/mol. Its IUPAC name is 5-methylhexyl trifluoromethanesulfonate.

Molecular Properties

Compound Name5-methylhexyl trifluoromethanesulfonate
PubChem CID139845330
Molecular FormulaC8H15F3O3S
Molecular Weight248.27 g/mol
Exact Mass248.07
IUPAC Name5-methylhexyl trifluoromethanesulfonate
SMILESCC(C)CCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-7(2)5-3-4-6-14-15(12,13)8(9,10)11/h7H,3-6H2,1-2H3
InChIKeyVOAYIKQZJVXCLZ-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-methylhexyl trifluoromethanesulfonate?
The IUPAC name of 5-methylhexyl trifluoromethanesulfonate (CID 139845330) is 5-methylhexyl trifluoromethanesulfonate.
What is the SMILES notation for 5-methylhexyl trifluoromethanesulfonate?
The canonical SMILES for 5-methylhexyl trifluoromethanesulfonate is CC(C)CCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-methylhexyl trifluoromethanesulfonate?
The InChIKey is VOAYIKQZJVXCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O3S/c1-7(2)5-3-4-6-14-15(12,13)8(9,10)11/h7H,3-6H2,1-2H3.
What are the key properties of 5-methylhexyl trifluoromethanesulfonate?
5-methylhexyl trifluoromethanesulfonate has a molecular weight of 248.27 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexyl trifluoromethanesulfonate is sourced from PubChem (CID 139845330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).