[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C26H22F7O3S+ — CID 59267093

IUPAC[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H22F7O3S/c1-17-13-21(37(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)35-15-22(34)36-16-24(27,28)25(29,30)26(31,32)33/h3-14H,15-16H2,1-2H3/q+1
InChIKeyGRCMYVRGWAHLHD-UHFFFAOYSA-N
MW547.51 g/mol
LogP7.15
Rot. Bonds9

About [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 59267093) has the molecular formula C26H22F7O3S+ and a molecular weight of 547.51 g/mol. Its IUPAC name is [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID59267093
Molecular FormulaC26H22F7O3S+
Molecular Weight547.51 g/mol
Exact Mass547.12
IUPAC Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H22F7O3S/c1-17-13-21(37(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)35-15-22(34)36-16-24(27,28)25(29,30)26(31,32)33/h3-14H,15-16H2,1-2H3/q+1
InChIKeyGRCMYVRGWAHLHD-UHFFFAOYSA-N
XLogP7.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 57.15
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 [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 59267093) is [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is GRCMYVRGWAHLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7O3S/c1-17-13-21(37(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)35-15-22(34)36-16-24(27,28)25(29,30)26(31,32)33/h3-14H,15-16H2,1-2H3/q+1.
What are the key properties of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 547.51 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 59267093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).