5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium

C25H27F4OS+ — CID 157121964

IUPAC5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium
SMILESCC(F)(F)C(F)(F)CCCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H12F4O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(8,9)7(10,11)4-2-3-5-12/h1-15H;12H,2-5H2,1H3/q+1;
InChIKeyAIBOTJALASAULZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP7.22
Rot. Bonds8

About 5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium

5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium (PubChem CID 157121964) has the molecular formula C25H27F4OS+ and a molecular weight of 451.55 g/mol. Its IUPAC name is 5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium.

Molecular Properties

Compound Name5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium
PubChem CID157121964
Molecular FormulaC25H27F4OS+
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium
SMILESCC(F)(F)C(F)(F)CCCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H12F4O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(8,9)7(10,11)4-2-3-5-12/h1-15H;12H,2-5H2,1H3/q+1;
InChIKeyAIBOTJALASAULZ-UHFFFAOYSA-N
XLogP7.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Triphenylsulfonium 4-hydroxy-1,1,2,2-tetrafluorobutanesulfonate
CID 86639888
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate
CID 86639891
1,1,2,2-Tetrafluoro-5-hydroxypentane-1-sulfonic acid;triphenylsulfanium
CID 87256507
(Triphenyl-lambda4-sulfanyl) 1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate
CID 87256508
1,1,2,2-Tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium
CID 87290002
(Triphenyl-lambda4-sulfanyl) 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate
CID 87290003
(1,1,2,2-Tetrafluoro-5-hydroxypentyl)sulfonyl-(triphenyl-lambda4-sulfanyl)oxidanium
CID 91112619
[Hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-lambda6-sulfanylidene]-(triphenyl-lambda4-sulfanyl)oxidanium
CID 123803953
[Hydroxy-oxo-(1,1,2,2-tetrafluoro-6-hydroxyhexyl)-lambda6-sulfanylidene]-(triphenyl-lambda4-sulfanyl)oxidanium
CID 123878744
1,1-Difluoro-1-phenylsulfanylheptan-2-ol
CID 132059655
(Triphenyl-lambda4-sulfanyl) 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate
CID 140546479
5,5,6,6-Tetrafluoroheptyl acetate;triphenylsulfanium
CID 157537030

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium?
The IUPAC name of 5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium (CID 157121964) is 5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium.
What is the SMILES notation for 5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium?
The canonical SMILES for 5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium is CC(F)(F)C(F)(F)CCCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium?
The InChIKey is AIBOTJALASAULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C7H12F4O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(8,9)7(10,11)4-2-3-5-12/h1-15H;12H,2-5H2,1H3/q+1;.
What are the key properties of 5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium?
5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium has a molecular weight of 451.55 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetrafluoroheptan-1-ol;triphenylsulfanium is sourced from PubChem (CID 157121964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).