diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium

C25H23F6O2S+ — CID 140915944

IUPACdiphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium
SMILESCC(C)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H23F6O2S/c1-17(2)22(23(32,24(26,27)28)25(29,30)31)33-18-13-15-21(16-14-18)34(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,22,32H,1-2H3/q+1
InChIKeyNAIFJVAMKWAPIN-UHFFFAOYSA-N
MW501.51 g/mol
LogP7.04
Rot. Bonds7

About diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium

diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium (PubChem CID 140915944) has the molecular formula C25H23F6O2S+ and a molecular weight of 501.51 g/mol. Its IUPAC name is diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium
PubChem CID140915944
Molecular FormulaC25H23F6O2S+
Molecular Weight501.51 g/mol
Exact Mass501.13
IUPAC Namediphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium
SMILESCC(C)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H23F6O2S/c1-17(2)22(23(32,24(26,27)28)25(29,30)31)33-18-13-15-21(16-14-18)34(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,22,32H,1-2H3/q+1
InChIKeyNAIFJVAMKWAPIN-UHFFFAOYSA-N
XLogP7.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium?
The IUPAC name of diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium (CID 140915944) is diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium is CC(C)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium?
The InChIKey is NAIFJVAMKWAPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6O2S/c1-17(2)22(23(32,24(26,27)28)25(29,30)31)33-18-13-15-21(16-14-18)34(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,22,32H,1-2H3/q+1.
What are the key properties of diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium?
diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium has a molecular weight of 501.51 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl]oxyphenyl]sulfanium is sourced from PubChem (CID 140915944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).