[diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate

C14H10F6O3S2 — CID 15373452

IUPAC[diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F6O3S2/c15-13(16,17)24(11-7-3-1-4-8-11,12-9-5-2-6-10-12)23-25(21,22)14(18,19)20/h1-10H
InChIKeyAMVKTFPJLOKKFB-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.21
Rot. Bonds4

About [diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate

[diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 15373452) has the molecular formula C14H10F6O3S2 and a molecular weight of 404.35 g/mol. Its IUPAC name is [diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID15373452
Molecular FormulaC14H10F6O3S2
Molecular Weight404.35 g/mol
Exact Mass404.00
IUPAC Name[diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F6O3S2/c15-13(16,17)24(11-7-3-1-4-8-11,12-9-5-2-6-10-12)23-25(21,22)14(18,19)20/h1-10H
InChIKeyAMVKTFPJLOKKFB-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.21
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

Diphenyl sulfone
CID 31386
1,1'-(1,2-Ethanediylbis(sulfonyl))bis(benzene)
CID 69036
Bis(phenylsulfonyl)methane
CID 76948
Benzene, 1,1'-sulfonylbis(4-fluoro-
CID 67842
trans-1,2-Bis(phenylsulfonyl)ethylene
CID 5367099
1-Fluoro-4-(phenylsulphonyl)benzene
CID 67556
2,3,5,6-Tetrafluoro-4-(phenylthio)benzenesulfonamide
CID 71584203
2,3,5,6-Tetrafluoro-4-(phenylsulfonyl)benzenesulfonamide
CID 71584326
1,1'-((1Z)-1,2-Ethenediylbis(sulfonyl))bis(benzene)
CID 5383944
Phenyl Trifluoromethyl Sulfone
CID 555605
Benzenesulfonic acid, 3-(phenylsulfonyl)-, potassium salt (1:1)
CID 23686562
Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 11729320

Frequently Asked Questions

What is the IUPAC name of [diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 15373452) is [diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is AMVKTFPJLOKKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O3S2/c15-13(16,17)24(11-7-3-1-4-8-11,12-9-5-2-6-10-12)23-25(21,22)14(18,19)20/h1-10H.
What are the key properties of [diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 404.35 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl(trifluoromethyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15373452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).