[4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium

C25H22F3O4S+ — CID 171721831

IUPAC[4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C25H22F3O4S/c1-24(2,25(26,27)28)32-22(29)17-31-23(30)18-13-15-21(16-14-18)33(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/q+1
InChIKeyQLLJPYUVSPNXIT-UHFFFAOYSA-N
MW475.51 g/mol
LogP5.82
Rot. Bonds7

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

[4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium (PubChem CID 171721831) has the molecular formula C25H22F3O4S+ and a molecular weight of 475.51 g/mol. Its IUPAC name is [4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium
PubChem CID171721831
Molecular FormulaC25H22F3O4S+
Molecular Weight475.51 g/mol
Exact Mass475.12
IUPAC Name[4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C25H22F3O4S/c1-24(2,25(26,27)28)32-22(29)17-31-23(30)18-13-15-21(16-14-18)33(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/q+1
InChIKeyQLLJPYUVSPNXIT-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
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

Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate
CID 138396364
2-[[4-[2-(1-Methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66864803
[2-(3,4-Difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679752
Benzoic acid, p-benzylthio-, ethyl ester
CID 143543
Benzoic acid, 4-[(trifluoromethyl)thio]-, ethyl ester
CID 21439337
Ethyl 4-(4-methylthiophenoxy)benzoate
CID 10778595
4-(Methylthio)benzoic acid, 2-fluorobenzyl ester
CID 91704472
4-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester
CID 91721114
4-(Methylthio)benzoic acid, 2,3,4,5-tetrafluorobenzyl ester
CID 91721116
4-(Methylthio)benzoic acid, 2,6-difluoro-alpha-methylbenzyl ester
CID 91724923
1-Benzoyl-2-(4-methylthio)benzoyloxyethene
CID 6438882

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium (CID 171721831) is [4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium is CC(C)(OC(=O)COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium?
The InChIKey is QLLJPYUVSPNXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3O4S/c1-24(2,25(26,27)28)32-22(29)17-31-23(30)18-13-15-21(16-14-18)33(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/q+1.
What are the key properties of [4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium?
[4-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium has a molecular weight of 475.51 g/mol, XLogP of 5.82, 7 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-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 171721831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).