diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium

C14H17F6O2S+ — CID 140916015

IUPACdiethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCC[S+](CC)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H17F6O2S/c1-3-23(4-2)11-7-5-10(6-8-11)22-9-12(21,13(15,16)17)14(18,19)20/h5-8,21H,3-4,9H2,1-2H3/q+1
InChIKeyJBENUOBFWRCVCI-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.94
Rot. Bonds6

About diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium

diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 140916015) has the molecular formula C14H17F6O2S+ and a molecular weight of 363.34 g/mol. Its IUPAC name is diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

Compound Namediethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
PubChem CID140916015
Molecular FormulaC14H17F6O2S+
Molecular Weight363.34 g/mol
Exact Mass363.08
IUPAC Namediethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCC[S+](CC)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H17F6O2S/c1-3-23(4-2)11-7-5-10(6-8-11)22-9-12(21,13(15,16)17)14(18,19)20/h5-8,21H,3-4,9H2,1-2H3/q+1
InChIKeyJBENUOBFWRCVCI-UHFFFAOYSA-N
XLogP3.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol
CID 140915978
[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 162423171
2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 165169524
1,1,2-trifluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate
CID 162423152
3-[[4-(trifluoromethoxy)phenoxy]methyl]pentan-3-ol
CID 115919540
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium
CID 161025552
bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
CID 154594580
1-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
CID 134286734
1,1,1,3,3,3-hexafluoro-2-[[4-[2-phenyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanylphenoxy]methyl]propan-2-ol
CID 165169516
1-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]ethanone
CID 118674834
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium
CID 140915980

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The IUPAC name of diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 140916015) is diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.
What is the SMILES notation for diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The canonical SMILES for diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is CC[S+](CC)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The InChIKey is JBENUOBFWRCVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6O2S/c1-3-23(4-2)11-7-5-10(6-8-11)22-9-12(21,13(15,16)17)14(18,19)20/h5-8,21H,3-4,9H2,1-2H3/q+1.
What are the key properties of diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 363.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 140916015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).