[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate

C26H26F4O5S2 — CID 87289904

IUPAC[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate
SMILESCC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26F4O5S2/c1-21(31)34-20-12-11-19-25(27,28)26(29,30)37(32,33)35-36(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3
InChIKeyOHLBJRSVUVSSLU-UHFFFAOYSA-N
MW558.62 g/mol
LogP7.19
Rot. Bonds12

About [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate

[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate (PubChem CID 87289904) has the molecular formula C26H26F4O5S2 and a molecular weight of 558.62 g/mol. Its IUPAC name is [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate.

Molecular Properties

Compound Name[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate
PubChem CID87289904
Molecular FormulaC26H26F4O5S2
Molecular Weight558.62 g/mol
Exact Mass558.12
IUPAC Name[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate
SMILESCC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26F4O5S2/c1-21(31)34-20-12-11-19-25(27,28)26(29,30)37(32,33)35-36(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3
InChIKeyOHLBJRSVUVSSLU-UHFFFAOYSA-N
XLogP7.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 141160663
16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123770
12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123963
(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 12067461
5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate
CID 87124090
[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate
CID 90887818
4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid
CID 155631889
(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate
CID 171490683
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607
3-diphenylphosphanylpropyl acetate
CID 57133096
benzoic acid;butyl acetate
CID 67420594

Frequently Asked Questions

What is the IUPAC name of [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate?
The IUPAC name of [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate (CID 87289904) is [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate.
What is the SMILES notation for [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate?
The canonical SMILES for [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate is CC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate?
The InChIKey is OHLBJRSVUVSSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4O5S2/c1-21(31)34-20-12-11-19-25(27,28)26(29,30)37(32,33)35-36(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3.
What are the key properties of [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate?
[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate has a molecular weight of 558.62 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] acetate is sourced from PubChem (CID 87289904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).