[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium

C30H25F4O4S+ — CID 169017617

IUPAC[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)COc1cc([S+](c2ccccc2)c2ccccc2)ccc1F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H25F4O4S/c1-29(2,21-13-15-22(16-14-21)37-30(32,33)34)38-28(35)20-36-27-19-25(17-18-26(27)31)39(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-19H,20H2,1-2H3/q+1
InChIKeyNIASFUFALCIYAJ-UHFFFAOYSA-N
MW557.59 g/mol
LogP7.68
Rot. Bonds9

About [4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium

[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 169017617) has the molecular formula C30H25F4O4S+ and a molecular weight of 557.59 g/mol. Its IUPAC name is [4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
PubChem CID169017617
Molecular FormulaC30H25F4O4S+
Molecular Weight557.59 g/mol
Exact Mass557.14
IUPAC Name[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)COc1cc([S+](c2ccccc2)c2ccccc2)ccc1F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H25F4O4S/c1-29(2,21-13-15-22(16-14-21)37-30(32,33)34)38-28(35)20-36-27-19-25(17-18-26(27)31)39(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-19H,20H2,1-2H3/q+1
InChIKeyNIASFUFALCIYAJ-UHFFFAOYSA-N
XLogP7.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 57.68
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

[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
CID 169017226
[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017332
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017153
[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017848
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050879
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium
CID 170523606
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
[5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017299

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium (CID 169017617) is [4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium is CC(C)(OC(=O)COc1cc([S+](c2ccccc2)c2ccccc2)ccc1F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is NIASFUFALCIYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4O4S/c1-29(2,21-13-15-22(16-14-21)37-30(32,33)34)38-28(35)20-36-27-19-25(17-18-26(27)31)39(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-19H,20H2,1-2H3/q+1.
What are the key properties of [4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium?
[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 557.59 g/mol, XLogP of 7.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).