2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C16H22F2O8S — CID 89409804

IUPAC2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(O)(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F2O8S/c1-14(21,8-25-13(20)16(17,18)27(22,23)24)12(19)26-15-5-9-2-10(6-15)4-11(3-9)7-15/h9-11,21H,2-8H2,1H3,(H,22,23,24)
InChIKeyKNDOAILCVHFYNO-UHFFFAOYSA-N
MW412.41 g/mol
LogP1.27
Rot. Bonds6

About 2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89409804) has the molecular formula C16H22F2O8S and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID89409804
Molecular FormulaC16H22F2O8S
Molecular Weight412.41 g/mol
Exact Mass412.10
IUPAC Name2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(O)(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F2O8S/c1-14(21,8-25-13(20)16(17,18)27(22,23)24)12(19)26-15-5-9-2-10(6-15)4-11(3-9)7-15/h9-11,21H,2-8H2,1H3,(H,22,23,24)
InChIKeyKNDOAILCVHFYNO-UHFFFAOYSA-N
XLogP1.27
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
CID 89409829
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
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
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 118265591
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 89409804) is 2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC(O)(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is KNDOAILCVHFYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O8S/c1-14(21,8-25-13(20)16(17,18)27(22,23)24)12(19)26-15-5-9-2-10(6-15)4-11(3-9)7-15/h9-11,21H,2-8H2,1H3,(H,22,23,24).
What are the key properties of 2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 412.41 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89409804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).