1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate

C16H17F6O7S- — CID 156674857

IUPAC1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate
SMILESO=C(OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C16H18F6O7S/c17-13(18)6-27-15(28-7-14(13,19)20)9-1-8-2-10(15)5-12(3-8,4-9)29-11(23)16(21,22)30(24,25)26/h8-10H,1-7H2,(H,24,25,26)/p-1
InChIKeyFTMOSMCLULITEE-UHFFFAOYSA-M
MW467.36 g/mol
LogP2.26
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate

1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate (PubChem CID 156674857) has the molecular formula C16H17F6O7S- and a molecular weight of 467.36 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate
PubChem CID156674857
Molecular FormulaC16H17F6O7S-
Molecular Weight467.36 g/mol
Exact Mass467.06
IUPAC Name1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate
SMILESO=C(OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C16H18F6O7S/c17-13(18)6-27-15(28-7-14(13,19)20)9-1-8-2-10(15)5-12(3-8,4-9)29-11(23)16(21,22)30(24,25)26/h8-10H,1-7H2,(H,24,25,26)/p-1
InChIKeyFTMOSMCLULITEE-UHFFFAOYSA-M
XLogP2.26
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-3-oxo-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypropanoate
CID 177105951
2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate
CID 169027002
2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate
CID 169026957
2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate
CID 172504967
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 58108095
[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 71233893
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid
CID 126756005
[1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 118909154
[5-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 89393852
tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(triphenylsulfanium)
CID 157288578
1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 118265746

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate (CID 156674857) is 1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate is O=C(OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate?
The InChIKey is FTMOSMCLULITEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18F6O7S/c17-13(18)6-27-15(28-7-14(13,19)20)9-1-8-2-10(15)5-12(3-8,4-9)29-11(23)16(21,22)30(24,25)26/h8-10H,1-7H2,(H,24,25,26)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate?
1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate has a molecular weight of 467.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxyethanesulfonate is sourced from PubChem (CID 156674857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).