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

C24H17F6O3S+ — CID 164747687

IUPAC(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
SMILESCC(=O)c1ccc([S+](c2ccccc2)c2ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H17F6O3S/c1-15(31)16-7-11-19(12-8-16)34(18-5-3-2-4-6-18)20-13-9-17(10-14-20)21(32)33-22(23(25,26)27)24(28,29)30/h2-14,22H,1H3/q+1
InChIKeyGNCWKCFBGMPVMS-UHFFFAOYSA-N
MW499.45 g/mol
LogP6.63
Rot. Bonds6

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

(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium (PubChem CID 164747687) has the molecular formula C24H17F6O3S+ and a molecular weight of 499.45 g/mol. Its IUPAC name is (4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium.

Molecular Properties

Compound Name(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
PubChem CID164747687
Molecular FormulaC24H17F6O3S+
Molecular Weight499.45 g/mol
Exact Mass499.08
IUPAC Name(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
SMILESCC(=O)c1ccc([S+](c2ccccc2)c2ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H17F6O3S/c1-15(31)16-7-11-19(12-8-16)34(18-5-3-2-4-6-18)20-13-9-17(10-14-20)21(32)33-22(23(25,26)27)24(28,29)30/h2-14,22H,1H3/q+1
InChIKeyGNCWKCFBGMPVMS-UHFFFAOYSA-N
XLogP6.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
[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
2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
propan-2-yl 4-acetylbenzoate
CID 10878303
[3,4-bis(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 177131968
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate
CID 154171146

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium?
The IUPAC name of (4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium (CID 164747687) is (4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium.
What is the SMILES notation for (4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium?
The canonical SMILES for (4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium is CC(=O)c1ccc([S+](c2ccccc2)c2ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of (4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium?
The InChIKey is GNCWKCFBGMPVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6O3S/c1-15(31)16-7-11-19(12-8-16)34(18-5-3-2-4-6-18)20-13-9-17(10-14-20)21(32)33-22(23(25,26)27)24(28,29)30/h2-14,22H,1H3/q+1.
What are the key properties of (4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium?
(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium has a molecular weight of 499.45 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium is sourced from PubChem (CID 164747687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).