[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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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).