1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid

C19H22F6O9S — CID 121464149

IUPAC1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid
SMILESO=C(OCC(F)(F)C(F)(F)COC(=O)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C19H22F6O9S/c20-16(21,17(22,23)9-32-14(27)19(24,25)35(28,29)30)8-31-13(26)15-5-10-3-11(6-15)18(12(4-10)7-15)33-1-2-34-18/h10-12H,1-9H2,(H,28,29,30)
InChIKeyPKDPHWOHQAMNNW-UHFFFAOYSA-N
MW540.43 g/mol
LogP2.39
Rot. Bonds8

About 1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid (PubChem CID 121464149) has the molecular formula C19H22F6O9S and a molecular weight of 540.43 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid
PubChem CID121464149
Molecular FormulaC19H22F6O9S
Molecular Weight540.43 g/mol
Exact Mass540.09
IUPAC Name1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid
SMILESO=C(OCC(F)(F)C(F)(F)COC(=O)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCCO1)C(C3)C2
InChIInChI=1S/C19H22F6O9S/c20-16(21,17(22,23)9-32-14(27)19(24,25)35(28,29)30)8-31-13(26)15-5-10-3-11(6-15)18(12(4-10)7-15)33-1-2-34-18/h10-12H,1-9H2,(H,28,29,30)
InChIKeyPKDPHWOHQAMNNW-UHFFFAOYSA-N
XLogP2.39
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
CID 130375767
[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 122501787
2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 121401572
2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118265137
2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910579
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
2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910564
1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid
CID 165006447
1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 170545452
methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 75365645
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
[1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 118909104

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid (CID 121464149) is 1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid is O=C(OCC(F)(F)C(F)(F)COC(=O)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid?
The InChIKey is PKDPHWOHQAMNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O9S/c20-16(21,17(22,23)9-32-14(27)19(24,25)35(28,29)30)8-31-13(26)15-5-10-3-11(6-15)18(12(4-10)7-15)33-1-2-34-18/h10-12H,1-9H2,(H,28,29,30).
What are the key properties of 1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid has a molecular weight of 540.43 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid is sourced from PubChem (CID 121464149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).