[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium

C24H24F3O2S+ — CID 161025552

IUPAC[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium
SMILESCCOC(C)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C24H24F3O2S/c1-3-29-23(2,24(25,26)27)18-28-19-14-16-22(17-15-19)30(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,3,18H2,1-2H3/q+1
InChIKeyAXPDMZVPBYCOLZ-UHFFFAOYSA-N
MW433.52 g/mol
LogP6.52
Rot. Bonds8

About [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium

[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium (PubChem CID 161025552) has the molecular formula C24H24F3O2S+ and a molecular weight of 433.52 g/mol. Its IUPAC name is [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium
PubChem CID161025552
Molecular FormulaC24H24F3O2S+
Molecular Weight433.52 g/mol
Exact Mass433.14
IUPAC Name[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium
SMILESCCOC(C)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C24H24F3O2S/c1-3-29-23(2,24(25,26)27)18-28-19-14-16-22(17-15-19)30(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,3,18H2,1-2H3/q+1
InChIKeyAXPDMZVPBYCOLZ-UHFFFAOYSA-N
XLogP6.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 56.52
H-Bond Donors ≤ 50
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

[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 159209585
[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium
CID 160615561
diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium
CID 140915980
[4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140916010
2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
CID 159648117
[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-diphenylsulfanium
CID 176874101
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
2,2-difluoropropoxybenzene
CID 10997493
bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium
CID 59503276
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium (CID 161025552) is [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium is CCOC(C)(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium?
The InChIKey is AXPDMZVPBYCOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3O2S/c1-3-29-23(2,24(25,26)27)18-28-19-14-16-22(17-15-19)30(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,3,18H2,1-2H3/q+1.
What are the key properties of [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium?
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium has a molecular weight of 433.52 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 161025552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).