[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium

C25H16F9O4S+ — CID 171721725

IUPAC[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium
SMILESO=C(COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H16F9O4S/c26-23(27,28)22(24(29,30)31,25(32,33)34)38-20(35)15-37-21(36)16-11-13-19(14-12-16)39(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15H2/q+1
InChIKeyCHCXDPFMSYXYSZ-UHFFFAOYSA-N
MW583.45 g/mol
LogP6.91
Rot. Bonds7

About [4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium

[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium (PubChem CID 171721725) has the molecular formula C25H16F9O4S+ and a molecular weight of 583.45 g/mol. Its IUPAC name is [4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium
PubChem CID171721725
Molecular FormulaC25H16F9O4S+
Molecular Weight583.45 g/mol
Exact Mass583.06
IUPAC Name[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium
SMILESO=C(COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H16F9O4S/c26-23(27,28)22(24(29,30)31,25(32,33)34)38-20(35)15-37-21(36)16-11-13-19(14-12-16)39(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15H2/q+1
InChIKeyCHCXDPFMSYXYSZ-UHFFFAOYSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.45
LogP ≤ 56.91
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

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-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium (CID 171721725) is [4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium is O=C(COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium?
The InChIKey is CHCXDPFMSYXYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F9O4S/c26-23(27,28)22(24(29,30)31,25(32,33)34)38-20(35)15-37-21(36)16-11-13-19(14-12-16)39(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-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium?
[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium has a molecular weight of 583.45 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 171721725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).