[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium

C22H15F6O2S+ — CID 164728210

IUPAC[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H15F6O2S/c23-21(24,25)20(22(26,27)28)30-19(29)15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,20H/q+1
InChIKeyNRLDMCWCRYOFRL-UHFFFAOYSA-N
MW457.42 g/mol
LogP6.43
Rot. Bonds5

About [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium

[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium (PubChem CID 164728210) has the molecular formula C22H15F6O2S+ and a molecular weight of 457.42 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
PubChem CID164728210
Molecular FormulaC22H15F6O2S+
Molecular Weight457.42 g/mol
Exact Mass457.07
IUPAC Name[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H15F6O2S/c23-21(24,25)20(22(26,27)28)30-19(29)15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,20H/q+1
InChIKeyNRLDMCWCRYOFRL-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
CID 164747687
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate
CID 154171146
[3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 177131968
[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
CID 101242686
1,1,1,3,3,3-hexafluoropropan-2-yl 6-fluorosulfanylpyridine-3-carboxylate
CID 166736558
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium (CID 164728210) is [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium is O=C(OC(C(F)(F)F)C(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
The InChIKey is NRLDMCWCRYOFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6O2S/c23-21(24,25)20(22(26,27)28)30-19(29)15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,20H/q+1.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium?
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium has a molecular weight of 457.42 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 164728210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).