1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid

C17H22F2O9S — CID 89409803

IUPAC1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
SMILESCC(OC(=O)C(F)(F)S(=O)(=O)O)C(C)(O)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C17H22F2O9S/c1-8(27-14(22)17(18,19)29(24,25)26)15(2,23)13(21)28-16-5-9-3-10(6-16)12(20)11(4-9)7-16/h8-11,23H,3-7H2,1-2H3,(H,24,25,26)
InChIKeyMIUIOSOYQBFXRM-UHFFFAOYSA-N
MW440.42 g/mol
LogP0.84
Rot. Bonds6

About 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 89409803) has the molecular formula C17H22F2O9S and a molecular weight of 440.42 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
PubChem CID89409803
Molecular FormulaC17H22F2O9S
Molecular Weight440.42 g/mol
Exact Mass440.10
IUPAC Name1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
SMILESCC(OC(=O)C(F)(F)S(=O)(=O)O)C(C)(O)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C17H22F2O9S/c1-8(27-14(22)17(18,19)29(24,25)26)15(2,23)13(21)28-16-5-9-3-10(6-16)12(20)11(4-9)7-16/h8-11,23H,3-7H2,1-2H3,(H,24,25,26)
InChIKeyMIUIOSOYQBFXRM-UHFFFAOYSA-N
XLogP0.84
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59344314
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58226342
(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate
CID 170191340
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid (CID 89409803) is 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid is CC(OC(=O)C(F)(F)S(=O)(=O)O)C(C)(O)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid?
The InChIKey is MIUIOSOYQBFXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O9S/c1-8(27-14(22)17(18,19)29(24,25)26)15(2,23)13(21)28-16-5-9-3-10(6-16)12(20)11(4-9)7-16/h8-11,23H,3-7H2,1-2H3,(H,24,25,26).
What are the key properties of 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 440.42 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 89409803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).