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

C27H24F7O3S+ — CID 59267080

IUPAC[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H24F7O3S/c1-18-15-22(38(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)37-17-23(35)36-14-13-25(28,29)26(30,31)27(32,33)34/h3-12,15-16H,13-14,17H2,1-2H3/q+1
InChIKeyJDMDRGVUBDIKNI-UHFFFAOYSA-N
MW561.54 g/mol
LogP7.54
Rot. Bonds10

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

[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 59267080) has the molecular formula C27H24F7O3S+ and a molecular weight of 561.54 g/mol. Its IUPAC name is [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID59267080
Molecular FormulaC27H24F7O3S+
Molecular Weight561.54 g/mol
Exact Mass561.13
IUPAC Name[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H24F7O3S/c1-18-15-22(38(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)37-17-23(35)36-14-13-25(28,29)26(30,31)27(32,33)34/h3-12,15-16H,13-14,17H2,1-2H3/q+1
InChIKeyJDMDRGVUBDIKNI-UHFFFAOYSA-N
XLogP7.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 57.54
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-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 59267080) is [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is JDMDRGVUBDIKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7O3S/c1-18-15-22(38(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)37-17-23(35)36-14-13-25(28,29)26(30,31)27(32,33)34/h3-12,15-16H,13-14,17H2,1-2H3/q+1.
What are the key properties of [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 561.54 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 59267080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).