[4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium

C28H21F14O3S+ — CID 140915940

IUPAC[4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium
SMILESCOCOC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H21F14O3S/c1-43-17-45-22(23(29,30)25(33,34)27(37,38)39,24(31,32)26(35,36)28(40,41)42)16-44-18-12-14-21(15-13-18)46(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3/q+1
InChIKeyFJRNYRUXTHFIJI-UHFFFAOYSA-N
MW703.51 g/mol
LogP9.19
Rot. Bonds13

About [4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium

[4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium (PubChem CID 140915940) has the molecular formula C28H21F14O3S+ and a molecular weight of 703.51 g/mol. Its IUPAC name is [4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium
PubChem CID140915940
Molecular FormulaC28H21F14O3S+
Molecular Weight703.51 g/mol
Exact Mass703.10
IUPAC Name[4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium
SMILESCOCOC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H21F14O3S/c1-43-17-45-22(23(29,30)25(33,34)27(37,38)39,24(31,32)26(35,36)28(40,41)42)16-44-18-12-14-21(15-13-18)46(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3/q+1
InChIKeyFJRNYRUXTHFIJI-UHFFFAOYSA-N
XLogP9.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.51
LogP ≤ 59.19
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [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) is [4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium is COCOC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium?
The InChIKey is FJRNYRUXTHFIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F14O3S/c1-43-17-45-22(23(29,30)25(33,34)27(37,38)39,24(31,32)26(35,36)28(40,41)42)16-44-18-12-14-21(15-13-18)46(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3/q+1.
What are the key properties of [4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium?
[4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium has a molecular weight of 703.51 g/mol, XLogP of 9.19, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,3,4,4,5,5,5-heptafluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(methoxymethoxy)pentoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 140915940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).