[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium

C22H16F5O2S+ — CID 164746595

IUPAC[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
SMILESO=C(OCC(F)(F)C(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H16F5O2S/c23-21(24,22(25,26)27)15-29-20(28)16-11-13-19(14-12-16)30(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15H2/q+1
InChIKeyVFPXBRMRZDLSCT-UHFFFAOYSA-N
MW439.43 g/mol
LogP6.14
Rot. Bonds6

About [4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium

[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium (PubChem CID 164746595) has the molecular formula C22H16F5O2S+ and a molecular weight of 439.43 g/mol. Its IUPAC name is [4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
PubChem CID164746595
Molecular FormulaC22H16F5O2S+
Molecular Weight439.43 g/mol
Exact Mass439.08
IUPAC Name[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
SMILESO=C(OCC(F)(F)C(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H16F5O2S/c23-21(24,22(25,26)27)15-29-20(28)16-11-13-19(14-12-16)30(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15H2/q+1
InChIKeyVFPXBRMRZDLSCT-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium
CID 177131618
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium
CID 171589936
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91740717
1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91741597
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium
CID 171721905
2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate
CID 139777167
(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
CID 164747687
(9-oxoxanthen-2-yl)-[2-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-phenylsulfanium
CID 164746645
2,2,2-trihydroxyethyl benzoate
CID 150026963

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium (CID 164746595) is [4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium is O=C(OCC(F)(F)C(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium?
The InChIKey is VFPXBRMRZDLSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5O2S/c23-21(24,22(25,26)27)15-29-20(28)16-11-13-19(14-12-16)30(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15H2/q+1.
What are the key properties of [4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium?
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium has a molecular weight of 439.43 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 164746595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).