[4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium

C34H35F6O3S+ — CID 140915976

IUPAC[4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium
SMILESCOCOC(C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C34H35F6O3S/c1-41-22-42-32(33(35,36)37,34(38,39)40)30(31-19-23-16-24(20-31)18-25(17-23)21-31)43-26-12-14-29(15-13-26)44(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-15,23-25,30H,16-22H2,1H3/q+1
InChIKeyPYUUEUDKITWDOX-UHFFFAOYSA-N
MW637.71 g/mol
LogP9.23
Rot. Bonds10

About [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium

[4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium (PubChem CID 140915976) has the molecular formula C34H35F6O3S+ and a molecular weight of 637.71 g/mol. Its IUPAC name is [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium
PubChem CID140915976
Molecular FormulaC34H35F6O3S+
Molecular Weight637.71 g/mol
Exact Mass637.22
IUPAC Name[4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium
SMILESCOCOC(C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C34H35F6O3S/c1-41-22-42-32(33(35,36)37,34(38,39)40)30(31-19-23-16-24(20-31)18-25(17-23)21-31)43-26-12-14-29(15-13-26)44(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-15,23-25,30H,16-22H2,1H3/q+1
InChIKeyPYUUEUDKITWDOX-UHFFFAOYSA-N
XLogP9.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-Octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 22728563
2-[4-[4-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-3-fluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 57996195
2-[4-[4-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 57996805
2-[4-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 57996870
[[4-[[4-[Acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-lambda4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate
CID 87491178
2-[4-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 117765384
2-[4-[4-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 117765565
2-[4-[4-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-3-fluorophenyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 117765723
4-[4-[[4-[2-[1-(2-Adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140846973
Diphenyl-[4-[4,4,4-trifluoro-3-(methoxymethoxy)-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyphenyl]sulfanium
CID 140915935
[4-[3,3,4,4,5,5,5-Heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium
CID 140915940
[4-[1-(1-Adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium
CID 140915965

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium (CID 140915976) is [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium is COCOC(C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium?
The InChIKey is PYUUEUDKITWDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F6O3S/c1-41-22-42-32(33(35,36)37,34(38,39)40)30(31-19-23-16-24(20-31)18-25(17-23)21-31)43-26-12-14-29(15-13-26)44(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-15,23-25,30H,16-22H2,1H3/q+1.
What are the key properties of [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium?
[4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium has a molecular weight of 637.71 g/mol, XLogP of 9.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 140915976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).