[(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate

C9H6F6O3S — CID 21051382

IUPAC[(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H](c1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F6O3S/c10-8(11,12)7(6-4-2-1-3-5-6)18-19(16,17)9(13,14)15/h1-5,7H/t7-/m1/s1
InChIKeyGQHFCGULTKNUQX-SSDOTTSWSA-N
MW308.20 g/mol
LogP3.16
Rot. Bonds3

About [(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate

[(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate (PubChem CID 21051382) has the molecular formula C9H6F6O3S and a molecular weight of 308.20 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate
PubChem CID21051382
Molecular FormulaC9H6F6O3S
Molecular Weight308.20 g/mol
Exact Mass307.99
IUPAC Name[(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H](c1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F6O3S/c10-8(11,12)7(6-4-2-1-3-5-6)18-19(16,17)9(13,14)15/h1-5,7H/t7-/m1/s1
InChIKeyGQHFCGULTKNUQX-SSDOTTSWSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.16
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 [(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate (CID 21051382) is [(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate is O=S(=O)(O[C@H](c1ccccc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate?
The InChIKey is GQHFCGULTKNUQX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H6F6O3S/c10-8(11,12)7(6-4-2-1-3-5-6)18-19(16,17)9(13,14)15/h1-5,7H/t7-/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate?
[(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate has a molecular weight of 308.20 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate is sourced from PubChem (CID 21051382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).