[diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate

C6H13F3O3S2 — CID 89251534

IUPAC[diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCS(C)(CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H13F3O3S2/c1-4-13(3,5-2)12-14(10,11)6(7,8)9/h4-5H2,1-3H3
InChIKeyBVJXPZPIMXLIPZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.24
Rot. Bonds4

About [diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate

[diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 89251534) has the molecular formula C6H13F3O3S2 and a molecular weight of 254.29 g/mol. Its IUPAC name is [diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID89251534
Molecular FormulaC6H13F3O3S2
Molecular Weight254.29 g/mol
Exact Mass254.03
IUPAC Name[diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCS(C)(CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H13F3O3S2/c1-4-13(3,5-2)12-14(10,11)6(7,8)9/h4-5H2,1-3H3
InChIKeyBVJXPZPIMXLIPZ-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 89251534) is [diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate is CCS(C)(CC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is BVJXPZPIMXLIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F3O3S2/c1-4-13(3,5-2)12-14(10,11)6(7,8)9/h4-5H2,1-3H3.
What are the key properties of [diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 254.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl(methyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 89251534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).