[(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate

C8H11F3O4S — CID 162351022

IUPAC[(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)C=C[C@@H](COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C8H11F3O4S/c1-7(2)4-3-6(15-7)5-14-16(12,13)8(9,10)11/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyCXARUFRQEUCEAG-LURJTMIESA-N
MW260.23 g/mol
LogP1.59
Rot. Bonds3

About [(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate

[(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 162351022) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is [(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate
PubChem CID162351022
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Name[(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)C=C[C@@H](COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C8H11F3O4S/c1-7(2)4-3-6(15-7)5-14-16(12,13)8(9,10)11/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyCXARUFRQEUCEAG-LURJTMIESA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate (CID 162351022) is [(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate is CC1(C)C=C[C@@H](COS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of [(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is CXARUFRQEUCEAG-LURJTMIESA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-7(2)4-3-6(15-7)5-14-16(12,13)8(9,10)11/h3-4,6H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of [(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate?
[(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 260.23 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5,5-dimethyl-2H-furan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 162351022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).