(2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate

C13H19F3O4S2 — CID 134935624

IUPAC(2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate
SMILESCC(C)(C)COS(C)(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H19F3O4S2/c1-12(2,3)10-19-21(4,11-8-6-5-7-9-11)20-22(17,18)13(14,15)16/h5-9H,10H2,1-4H3
InChIKeySLLFKOIGAPFVEE-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.24
Rot. Bonds5

About (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate

(2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate (PubChem CID 134935624) has the molecular formula C13H19F3O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate
PubChem CID134935624
Molecular FormulaC13H19F3O4S2
Molecular Weight360.42 g/mol
Exact Mass360.07
IUPAC Name(2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate
SMILESCC(C)(C)COS(C)(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H19F3O4S2/c1-12(2,3)10-19-21(4,11-8-6-5-7-9-11)20-22(17,18)13(14,15)16/h5-9H,10H2,1-4H3
InChIKeySLLFKOIGAPFVEE-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Methylsulfonyl)-4-[(trifluoromethyl)sulfonyl]benzene
CID 1378267
Dimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate
CID 22625545
1-Tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 10499771
[Methyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 12641136
Dimethylphenylsulfonium trifluoromethanesulfonate
CID 21872329
2-(Benzenesulfonyl)ethyl trifluoromethanesulfonate
CID 10781786
1,1,1-trifluoro-N-(methyl-oxo-phenyl-lambda6-sulfanylidene)methanesulfonamide
CID 15369927
(5-Oxo)pentylmethylphenyl-sulfonium trifluoromethylsulfonate
CID 129822180
[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
CID 135033587
Methyl-phenyl-(trifluoromethylsulfonyloxy)sulfanium
CID 138979005
[(4-Fluorophenyl)-dimethyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 162406073
[(E)-5-phenylsulfanyloct-4-en-4-yl] trifluoromethanesulfonate
CID 176422806

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate?
The IUPAC name of (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate (CID 134935624) is (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate?
The canonical SMILES for (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate is CC(C)(C)COS(C)(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate?
The InChIKey is SLLFKOIGAPFVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4S2/c1-12(2,3)10-19-21(4,11-8-6-5-7-9-11)20-22(17,18)13(14,15)16/h5-9H,10H2,1-4H3.
What are the key properties of (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate?
(2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate has a molecular weight of 360.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpropoxy-methyl-phenyl-λ4-sulfanyl) trifluoromethanesulfonate is sourced from PubChem (CID 134935624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).