diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium

C23H17F6O3S+ — CID 171589936

IUPACdiphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium
SMILESO=C(OCC(O)(C(F)(F)F)C(F)(F)F)c1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H17F6O3S/c24-22(25,26)21(31,23(27,28)29)15-32-20(30)16-8-7-13-19(14-16)33(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,31H,15H2/q+1
InChIKeyVSGSGRDIGCXCCA-UHFFFAOYSA-N
MW487.44 g/mol
LogP5.79
Rot. Bonds6

About diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium

diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium (PubChem CID 171589936) has the molecular formula C23H17F6O3S+ and a molecular weight of 487.44 g/mol. Its IUPAC name is diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium
PubChem CID171589936
Molecular FormulaC23H17F6O3S+
Molecular Weight487.44 g/mol
Exact Mass487.08
IUPAC Namediphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium
SMILESO=C(OCC(O)(C(F)(F)F)C(F)(F)F)c1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H17F6O3S/c24-22(25,26)21(31,23(27,28)29)15-32-20(30)16-8-7-13-19(14-16)33(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,31H,15H2/q+1
InChIKeyVSGSGRDIGCXCCA-UHFFFAOYSA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium
CID 177131618
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]-diphenylsulfanium
CID 171721777
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
2,2,2-trihydroxyethyl benzoate
CID 150026963
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
CID 171721648
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017864
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 164747547

Frequently Asked Questions

What is the IUPAC name of diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium?
The IUPAC name of diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium (CID 171589936) is diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium.
What is the SMILES notation for diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium?
The canonical SMILES for diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium is O=C(OCC(O)(C(F)(F)F)C(F)(F)F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium?
The InChIKey is VSGSGRDIGCXCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6O3S/c24-22(25,26)21(31,23(27,28)29)15-32-20(30)16-8-7-13-19(14-16)33(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,31H,15H2/q+1.
What are the key properties of diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium?
diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium has a molecular weight of 487.44 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium is sourced from PubChem (CID 171589936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).