[6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene

C26H26F4OS3 — CID 101166119

IUPAC[6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene
SMILESCCOCCC(F)(F)C(F)(F)CC(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H26F4OS3/c1-2-31-19-18-24(27,28)25(29,30)20-26(32-21-12-6-3-7-13-21,33-22-14-8-4-9-15-22)34-23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
InChIKeyQXCKHTIHPRPAIA-UHFFFAOYSA-N
MW526.69 g/mol
LogP9.10
Rot. Bonds13

About [6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene

[6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene (PubChem CID 101166119) has the molecular formula C26H26F4OS3 and a molecular weight of 526.69 g/mol. Its IUPAC name is [6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene.

Molecular Properties

Compound Name[6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene
PubChem CID101166119
Molecular FormulaC26H26F4OS3
Molecular Weight526.69 g/mol
Exact Mass526.11
IUPAC Name[6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene
SMILESCCOCCC(F)(F)C(F)(F)CC(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H26F4OS3/c1-2-31-19-18-24(27,28)25(29,30)20-26(32-21-12-6-3-7-13-21,33-22-14-8-4-9-15-22)34-23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
InChIKeyQXCKHTIHPRPAIA-UHFFFAOYSA-N
XLogP9.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

Triphenylsulfonium 1,1,2-trifluoro-2-(perfluoroethoxy)ethanesulfonate
CID 86609524
(Triphenyl-lambda4-sulfanyl) 1,1-difluoro-2-pentoxyethanesulfonate
CID 87123343
Triphenylsulfonium 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
CID 87209404
1,1,2,2,3,3-Hexafluoro-4-(trifluoromethylsulfonyloxy)butane-1-sulfonate;triphenylsulfanium
CID 87249724
6-Acetyloxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87289901
[5,5,6,6-Tetrafluoro-6-(triphenyl-lambda4-sulfanyl)oxysulfonylhexyl] acetate
CID 87289904
(Triphenyl-lambda4-sulfanyl) 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 87382170
[Fluoro(hexoxy)arsoryl]oxy-triphenyl-lambda4-sulfane
CID 141038547
5,5,6,6-Tetrafluoroheptan-1-ol;triphenylsulfanium
CID 157121964
1,1,1,2,2,3,3,4,4-Nonafluoropentane;triphenylsulfanium
CID 157527249
5,5,6,6-Tetrafluoroheptyl acetate;triphenylsulfanium
CID 157537030
2,2-Difluoropropan-1-ol;triphenylsulfanium
CID 157590881

Frequently Asked Questions

What is the IUPAC name of [6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene?
The IUPAC name of [6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene (CID 101166119) is [6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene.
What is the SMILES notation for [6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene?
The canonical SMILES for [6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene is CCOCCC(F)(F)C(F)(F)CC(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene?
The InChIKey is QXCKHTIHPRPAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4OS3/c1-2-31-19-18-24(27,28)25(29,30)20-26(32-21-12-6-3-7-13-21,33-22-14-8-4-9-15-22)34-23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3.
What are the key properties of [6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene?
[6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene has a molecular weight of 526.69 g/mol, XLogP of 9.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethoxy-3,3,4,4-tetrafluoro-1,1-bis(phenylsulfanyl)hexyl]sulfanylbenzene is sourced from PubChem (CID 101166119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).