[(2R)-2-methylhexyl] trifluoromethanesulfonate

C8H15F3O3S — CID 11139472

IUPAC[(2R)-2-methylhexyl] trifluoromethanesulfonate
SMILESCCCC[C@@H](C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-3-4-5-7(2)6-14-15(12,13)8(9,10)11/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyFHKPAHRRWZSCEH-SSDOTTSWSA-N
MW248.27 g/mol
LogP2.68
Rot. Bonds6

About [(2R)-2-methylhexyl] trifluoromethanesulfonate

[(2R)-2-methylhexyl] trifluoromethanesulfonate (PubChem CID 11139472) has the molecular formula C8H15F3O3S and a molecular weight of 248.27 g/mol. Its IUPAC name is [(2R)-2-methylhexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R)-2-methylhexyl] trifluoromethanesulfonate
PubChem CID11139472
Molecular FormulaC8H15F3O3S
Molecular Weight248.27 g/mol
Exact Mass248.07
IUPAC Name[(2R)-2-methylhexyl] trifluoromethanesulfonate
SMILESCCCC[C@@H](C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-3-4-5-7(2)6-14-15(12,13)8(9,10)11/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyFHKPAHRRWZSCEH-SSDOTTSWSA-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': '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 [(2R)-2-methylhexyl] trifluoromethanesulfonate?
The IUPAC name of [(2R)-2-methylhexyl] trifluoromethanesulfonate (CID 11139472) is [(2R)-2-methylhexyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R)-2-methylhexyl] trifluoromethanesulfonate?
The canonical SMILES for [(2R)-2-methylhexyl] trifluoromethanesulfonate is CCCC[C@@H](C)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R)-2-methylhexyl] trifluoromethanesulfonate?
The InChIKey is FHKPAHRRWZSCEH-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15F3O3S/c1-3-4-5-7(2)6-14-15(12,13)8(9,10)11/h7H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of [(2R)-2-methylhexyl] trifluoromethanesulfonate?
[(2R)-2-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 [(2R)-2-methylhexyl] trifluoromethanesulfonate is sourced from PubChem (CID 11139472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).