[4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium

C24H20F3O4S+ — CID 171721652

IUPAC[4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium
SMILESCC(OC(=O)COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C24H20F3O4S/c1-17(24(25,26)27)31-22(28)16-30-23(29)18-12-14-21(15-13-18)32(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3/q+1
InChIKeyABKFRWULPXBYNM-UHFFFAOYSA-N
MW461.48 g/mol
LogP5.43
Rot. Bonds7

About [4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium

[4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium (PubChem CID 171721652) has the molecular formula C24H20F3O4S+ and a molecular weight of 461.48 g/mol. Its IUPAC name is [4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium
PubChem CID171721652
Molecular FormulaC24H20F3O4S+
Molecular Weight461.48 g/mol
Exact Mass461.10
IUPAC Name[4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium
SMILESCC(OC(=O)COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C24H20F3O4S/c1-17(24(25,26)27)31-22(28)16-30-23(29)18-12-14-21(15-13-18)32(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3/q+1
InChIKeyABKFRWULPXBYNM-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.43
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
(S)-(-)-1-Benzoyloxy-2-benzyloxy-3-tosyloxypropane
CID 13356681

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium (CID 171721652) is [4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium is CC(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-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium?
The InChIKey is ABKFRWULPXBYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3O4S/c1-17(24(25,26)27)31-22(28)16-30-23(29)18-12-14-21(15-13-18)32(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3/q+1.
What are the key properties of [4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium?
[4-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium has a molecular weight of 461.48 g/mol, XLogP of 5.43, 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-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 171721652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).