[3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium

C26H24F5O3S+ — CID 59267074

IUPAC[3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C26H24F5O3S/c1-18-15-22(35(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)34-17-23(32)33-14-13-25(27,28)26(29,30)31/h3-12,15-16H,13-14,17H2,1-2H3/q+1
InChIKeyKOHOJOXLFDYLEG-UHFFFAOYSA-N
MW511.53 g/mol
LogP6.91
Rot. Bonds9

About [3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 59267074) has the molecular formula C26H24F5O3S+ and a molecular weight of 511.53 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID59267074
Molecular FormulaC26H24F5O3S+
Molecular Weight511.53 g/mol
Exact Mass511.14
IUPAC Name[3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C26H24F5O3S/c1-18-15-22(35(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)34-17-23(32)33-14-13-25(27,28)26(29,30)31/h3-12,15-16H,13-14,17H2,1-2H3/q+1
InChIKeyKOHOJOXLFDYLEG-UHFFFAOYSA-N
XLogP6.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 56.91
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium (CID 59267074) is [3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)C(F)(F)F.
What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is KOHOJOXLFDYLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5O3S/c1-18-15-22(35(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)34-17-23(32)33-14-13-25(27,28)26(29,30)31/h3-12,15-16H,13-14,17H2,1-2H3/q+1.
What are the key properties of [3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 511.53 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59267074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).