[4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium

C27H21F6O4S+ — CID 171721702

IUPAC[4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium
SMILESC=CCC(OC(=O)COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H21F6O4S/c1-2-17-25(26(28,29)30,27(31,32)33)37-23(34)18-36-24(35)19-13-15-22(16-14-19)38(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h2-16H,1,17-18H2/q+1
InChIKeyXWZSLJIJJYJJIS-UHFFFAOYSA-N
MW555.52 g/mol
LogP6.92
Rot. Bonds9

About [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium

[4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium (PubChem CID 171721702) has the molecular formula C27H21F6O4S+ and a molecular weight of 555.52 g/mol. Its IUPAC name is [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium
PubChem CID171721702
Molecular FormulaC27H21F6O4S+
Molecular Weight555.52 g/mol
Exact Mass555.11
IUPAC Name[4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium
SMILESC=CCC(OC(=O)COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H21F6O4S/c1-2-17-25(26(28,29)30,27(31,32)33)37-23(34)18-36-24(35)19-13-15-22(16-14-19)38(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h2-16H,1,17-18H2/q+1
InChIKeyXWZSLJIJJYJJIS-UHFFFAOYSA-N
XLogP6.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium with MolForge

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Related Compounds

Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate
CID 138396364
[2-(3,4-Difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679752
Ethyl 4-(4-methylthiophenoxy)benzoate
CID 10778595
4-(Methylthio)benzoic acid, 2,3,4,5-tetrafluorobenzyl ester
CID 91721116
4-(Methylthio)benzoic acid, 2,6-difluoro-alpha-methylbenzyl ester
CID 91724923
Trifluoroacetic 4-[(trifluoroacetyl)sulfanyl]benzoic anhydride
CID 91736862
4-(4-Trifluoromethylphenylthio)benzoic acid ethyl ester
CID 122373710
[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139191000
2-(Phenylthio)benzyl 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 145722506
6,6-Difluoro-6-(phenylsulfonyl)hexyl benzoate
CID 163297658
5,5-Difluoro-5-((2,3,5,6-tetrafluorophenyl)thio)pentyl 4-methylbenzoate
CID 163297672
5,5-Difluoro-5-((4-(trifluoromethyl)phenyl)sulfonyl)pentyl 4-methylbenzoate
CID 163297783

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium (CID 171721702) is [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium is C=CCC(OC(=O)COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium?
The InChIKey is XWZSLJIJJYJJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6O4S/c1-2-17-25(26(28,29)30,27(31,32)33)37-23(34)18-36-24(35)19-13-15-22(16-14-19)38(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h2-16H,1,17-18H2/q+1.
What are the key properties of [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium?
[4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium has a molecular weight of 555.52 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 171721702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).