[dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate

C11H23F3O3S2 — CID 134928425

IUPAC[dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCCCCCS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H23F3O3S2/c1-4-5-6-7-8-9-10-18(2,3)17-19(15,16)11(12,13)14/h4-10H2,1-3H3
InChIKeyKHMAMBCVTCEHOS-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.19
Rot. Bonds9

About [dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate

[dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134928425) has the molecular formula C11H23F3O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is [dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134928425
Molecular FormulaC11H23F3O3S2
Molecular Weight324.43 g/mol
Exact Mass324.10
IUPAC Name[dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCCCCCS(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H23F3O3S2/c1-4-5-6-7-8-9-10-18(2,3)17-19(15,16)11(12,13)14/h4-10H2,1-3H3
InChIKeyKHMAMBCVTCEHOS-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 134928425) is [dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate is CCCCCCCCS(C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is KHMAMBCVTCEHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F3O3S2/c1-4-5-6-7-8-9-10-18(2,3)17-19(15,16)11(12,13)14/h4-10H2,1-3H3.
What are the key properties of [dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 324.43 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(octyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134928425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).