[(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium

C20H18F2O4S2 — CID 58112898

IUPAC[(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium
SMILESO=S([O-])(O[S+](c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)CO
InChIInChI=1S/C20H18F2O4S2/c21-20(22,16-23)28(24,25,19-14-8-3-9-15-19)26-27(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,23H,16H2
InChIKeyPFDULYFOWCLPKL-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.16
Rot. Bonds7

About [(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium

[(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium (PubChem CID 58112898) has the molecular formula C20H18F2O4S2 and a molecular weight of 424.49 g/mol. Its IUPAC name is [(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium.

Molecular Properties

Compound Name[(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium
PubChem CID58112898
Molecular FormulaC20H18F2O4S2
Molecular Weight424.49 g/mol
Exact Mass424.06
IUPAC Name[(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium
SMILESO=S([O-])(O[S+](c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)CO
InChIInChI=1S/C20H18F2O4S2/c21-20(22,16-23)28(24,25,19-14-8-3-9-15-19)26-27(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,23H,16H2
InChIKeyPFDULYFOWCLPKL-UHFFFAOYSA-N
XLogP4.16
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 11729320
Triphenylsulfonium nonafluorobutanesulfonate
CID 16216936
Trifluoromethanesulfonic acid;triphenylsulfanium
CID 6455229
Triphenylsulfanium tridecafluorohexane-1-sulfonate
CID 87123851
Triphenylsulfonium perfluorobutanesulfonate
CID 2782440
Triphenylsulfonium perfluorooctylsulfonate
CID 12067461
(Triphenyl-lambda4-sulfanyl) trifluoromethanesulfonate
CID 12932027
4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399
[(4-Fluorophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 2782333
(Triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate
CID 2782441
Trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane;triphenylsulfanium
CID 20318214
Triphenyl-sulfanylidene-(trifluoromethoxyperoxy)-lambda6-sulfane
CID 20764887

Frequently Asked Questions

What is the IUPAC name of [(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?
The IUPAC name of [(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium (CID 58112898) is [(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium.
What is the SMILES notation for [(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?
The canonical SMILES for [(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium is O=S([O-])(O[S+](c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)CO.
What is the InChIKey of [(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?
The InChIKey is PFDULYFOWCLPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O4S2/c21-20(22,16-23)28(24,25,19-14-8-3-9-15-19)26-27(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,23H,16H2.
What are the key properties of [(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?
[(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium has a molecular weight of 424.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1-difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium is sourced from PubChem (CID 58112898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).