[(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

C9H10F4O3S2 — CID 162406073

IUPAC[(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C9H10F4O3S2/c1-17(2,8-5-3-7(10)4-6-8)16-18(14,15)9(11,12)13/h3-6H,1-2H3
InChIKeyLIMNCIRJWKKPKF-UHFFFAOYSA-N
MW306.30 g/mol
LogP3.03
Rot. Bonds3

About [(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate

[(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 162406073) has the molecular formula C9H10F4O3S2 and a molecular weight of 306.30 g/mol. Its IUPAC name is [(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID162406073
Molecular FormulaC9H10F4O3S2
Molecular Weight306.30 g/mol
Exact Mass306.00
IUPAC Name[(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C9H10F4O3S2/c1-17(2,8-5-3-7(10)4-6-8)16-18(14,15)9(11,12)13/h3-6H,1-2H3
InChIKeyLIMNCIRJWKKPKF-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 53.03
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

Fluoresone
CID 71814
Methyl phenyl sulfone
CID 18369
(Ethylsulphonyl)benzene
CID 69032
Benzene, 1,1'-sulfonylbis(4-fluoro-
CID 67842
Butyl phenyl sulfone
CID 238507
((1-Methylethyl)sulfonyl)benzene
CID 199476
1-Fluoro-4-(methylsulphonyl)benzene
CID 67994
1-Fluoro-2-methanesulfonylbenzene
CID 2778243
Phenyl Trifluoromethyl Sulfone
CID 555605
Methylthiomethyl phenyl sulfone
CID 643313
1,4-Bis[(trifluoromethyl)sulfonyl]benzene
CID 1378216
1-Fluoro-4-trifluoromethanesulfonylbenzene
CID 3685201

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 162406073) is [(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is CS(C)(OS(=O)(=O)C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of [(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is LIMNCIRJWKKPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4O3S2/c1-17(2,8-5-3-7(10)4-6-8)16-18(14,15)9(11,12)13/h3-6H,1-2H3.
What are the key properties of [(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate?
[(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 306.30 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 162406073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).