[diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate

C9H17F3O3S2 — CID 87981338

IUPAC[diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCS(C=C(C)C)(CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O3S2/c1-5-16(6-2,7-8(3)4)15-17(13,14)9(10,11)12/h7H,5-6H2,1-4H3
InChIKeyLKPCUFUAICCNFX-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.54
Rot. Bonds5

About [diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate

[diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 87981338) has the molecular formula C9H17F3O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is [diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID87981338
Molecular FormulaC9H17F3O3S2
Molecular Weight294.36 g/mol
Exact Mass294.06
IUPAC Name[diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCS(C=C(C)C)(CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O3S2/c1-5-16(6-2,7-8(3)4)15-17(13,14)9(10,11)12/h7H,5-6H2,1-4H3
InChIKeyLKPCUFUAICCNFX-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(methyldisulfanyl)methane;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 23649989
pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159747202
methoxy trifluoromethanesulfonate
CID 87224753
but-2-en-2-yl trifluoromethanesulfonate
CID 58952347
[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87831914
[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
CID 59038139
(diethyl-λ3-iodanyl) trifluoromethanesulfonate
CID 168791229
dimethylgallanyl trifluoromethanesulfonate
CID 139745593
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
(diethylamino-difluoro-oxo-λ6-sulfanyl) trifluoromethanesulfonate
CID 87338647
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021

Frequently Asked Questions

What is the IUPAC name of [diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 87981338) is [diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate is CCS(C=C(C)C)(CC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is LKPCUFUAICCNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3S2/c1-5-16(6-2,7-8(3)4)15-17(13,14)9(10,11)12/h7H,5-6H2,1-4H3.
What are the key properties of [diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 294.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 87981338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).