[(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate

C7H8F6O4S — CID 98124524

IUPAC[(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@@H]([C@@H]1CCCO1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O4S/c8-6(9,10)5(4-2-1-3-16-4)17-18(14,15)7(11,12)13/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyLURXFUQBTOVEFW-WHFBIAKZSA-N
MW302.19 g/mol
LogP1.96
Rot. Bonds3

About [(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate

[(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate (PubChem CID 98124524) has the molecular formula C7H8F6O4S and a molecular weight of 302.19 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate
PubChem CID98124524
Molecular FormulaC7H8F6O4S
Molecular Weight302.19 g/mol
Exact Mass302.00
IUPAC Name[(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@@H]([C@@H]1CCCO1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O4S/c8-6(9,10)5(4-2-1-3-16-4)17-18(14,15)7(11,12)13/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyLURXFUQBTOVEFW-WHFBIAKZSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate
CID 76786035
[(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 1,3-thiazole-4-carboxylate
CID 97245122
[(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate
CID 97066298
sodium hydroxy(oxolan-2-yl)methanesulfonate
CID 103574056
3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 91598779
1-(oxolan-3-yl)ethyl trifluoromethanesulfonate
CID 102621715
4-[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]morpholine
CID 54594391
2-fluoro-2-(oxan-2-yl)acetic acid
CID 105431817
[dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 141244296
(2R)-2-(dimethoxymethyl)oxolane
CID 93340923
2-(1-hydroperoxyethyl)oxolane
CID 59270511
2,2,2-trifluoro-N-methyl-1-(oxan-2-yl)ethanamine
CID 142607542

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate (CID 98124524) is [(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate is O=S(=O)(O[C@@H]([C@@H]1CCCO1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate?
The InChIKey is LURXFUQBTOVEFW-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H8F6O4S/c8-6(9,10)5(4-2-1-3-16-4)17-18(14,15)7(11,12)13/h4-5H,1-3H2/t4-,5-/m0/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate?
[(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate has a molecular weight of 302.19 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 98124524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).