[2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate

C8H11F3O4S — CID 118626274

IUPAC[2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate
SMILESCC1CCC(OS(=O)(=O)C(F)(F)F)=C1CO
InChIInChI=1S/C8H11F3O4S/c1-5-2-3-7(6(5)4-12)15-16(13,14)8(9,10)11/h5,12H,2-4H2,1H3
InChIKeySXVIIAAAADABIH-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.53
Rot. Bonds3

About [2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate

[2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate (PubChem CID 118626274) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate
PubChem CID118626274
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Name[2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate
SMILESCC1CCC(OS(=O)(=O)C(F)(F)F)=C1CO
InChIInChI=1S/C8H11F3O4S/c1-5-2-3-7(6(5)4-12)15-16(13,14)8(9,10)11/h5,12H,2-4H2,1H3
InChIKeySXVIIAAAADABIH-UHFFFAOYSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
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 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 13312133
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
(4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate
CID 173163638
[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 132566863
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
(2-methyl-3-oxocyclohepten-1-yl) trifluoromethanesulfonate
CID 11459956
(2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
CID 101172554
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437
(1-deuterio-6-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
CID 175991211
ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 2779887

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate (CID 118626274) is [2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate is CC1CCC(OS(=O)(=O)C(F)(F)F)=C1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The InChIKey is SXVIIAAAADABIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-5-2-3-7(6(5)4-12)15-16(13,14)8(9,10)11/h5,12H,2-4H2,1H3.
What are the key properties of [2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate?
[2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate has a molecular weight of 260.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118626274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).