[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C9H11F3O3S2 — CID 12977680

IUPAC[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H11F3O3S2/c1-16(2,8-6-4-3-5-7-8)15-17(13,14)9(10,11)12/h3-7H,1-2H3
InChIKeyDDWZDXGQUOLFOM-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.89
Rot. Bonds3

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

[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 12977680) has the molecular formula C9H11F3O3S2 and a molecular weight of 288.31 g/mol. Its IUPAC name is [dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID12977680
Molecular FormulaC9H11F3O3S2
Molecular Weight288.31 g/mol
Exact Mass288.01
IUPAC Name[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H11F3O3S2/c1-16(2,8-6-4-3-5-7-8)15-17(13,14)9(10,11)12/h3-7H,1-2H3
InChIKeyDDWZDXGQUOLFOM-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.89
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 [dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 12977680) is [dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate is CS(C)(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is DDWZDXGQUOLFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3S2/c1-16(2,8-6-4-3-5-7-8)15-17(13,14)9(10,11)12/h3-7H,1-2H3.
What are the key properties of [dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 288.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 12977680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).