[4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium

C29H23F6O3S+ — CID 58908092

IUPAC[4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
SMILESCc1ccc(Oc2ccc([S+](c3ccc(OCC(F)(F)F)cc3)c3ccc(OCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H23F6O3S/c1-20-2-4-23(5-3-20)38-24-10-16-27(17-11-24)39(25-12-6-21(7-13-25)36-18-28(30,31)32)26-14-8-22(9-15-26)37-19-29(33,34)35/h2-17H,18-19H2,1H3/q+1
InChIKeyMEJVLHCGTNGDAT-UHFFFAOYSA-N
MW565.56 g/mol
LogP8.76
Rot. Bonds9

About [4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium

[4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium (PubChem CID 58908092) has the molecular formula C29H23F6O3S+ and a molecular weight of 565.56 g/mol. Its IUPAC name is [4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
PubChem CID58908092
Molecular FormulaC29H23F6O3S+
Molecular Weight565.56 g/mol
Exact Mass565.13
IUPAC Name[4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
SMILESCc1ccc(Oc2ccc([S+](c3ccc(OCC(F)(F)F)cc3)c3ccc(OCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H23F6O3S/c1-20-2-4-23(5-3-20)38-24-10-16-27(17-11-24)39(25-12-6-21(7-13-25)36-18-28(30,31)32)26-14-8-22(9-15-26)37-19-29(33,34)35/h2-17H,18-19H2,1H3/q+1
InChIKeyMEJVLHCGTNGDAT-UHFFFAOYSA-N
XLogP8.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 58.76
H-Bond Donors ≤ 50
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

Bis (4-methylphenyl)-
CID 140202473
(Trifluoromethyl)(4-((4-((trifluoromethyl)thio)benzyl)oxy)phenyl)sulfane
CID 145991728
1-((4-Methoxyphenyl)thio)-4-(trifluoromethyl)benzene
CID 11289096
(R)-benzyl(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)sulfane
CID 162623295
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(m-tolyl)sulfane
CID 162623347
1-Fluoro-4-[[4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
CID 6481347
1-Methoxy-4-[2-(trifluoromethyl)phenyl]sulfanylbenzene
CID 22761250
4'-Butoxy-4-trifluoromethylsulfanyl-biphenyl
CID 14816969
1-[Bis(4-fluorophenyl)methylsulfanyl]-4-methoxybenzene
CID 134849133
1-fluoro-4-[(R)-(4-methoxyphenyl)sulfanyl-phenylmethyl]benzene
CID 134849369
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(phenethyl)sulfane
CID 162623262
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-(tert-butyl)phenyl)sulfane
CID 162623266

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
The IUPAC name of [4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium (CID 58908092) is [4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium.
What is the SMILES notation for [4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
The canonical SMILES for [4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium is Cc1ccc(Oc2ccc([S+](c3ccc(OCC(F)(F)F)cc3)c3ccc(OCC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
The InChIKey is MEJVLHCGTNGDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6O3S/c1-20-2-4-23(5-3-20)38-24-10-16-27(17-11-24)39(25-12-6-21(7-13-25)36-18-28(30,31)32)26-14-8-22(9-15-26)37-19-29(33,34)35/h2-17H,18-19H2,1H3/q+1.
What are the key properties of [4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
[4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium has a molecular weight of 565.56 g/mol, XLogP of 8.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenoxy)phenyl]-bis[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium is sourced from PubChem (CID 58908092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).