1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

C24H32F2O9S — CID 88879176

IUPAC1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OC12CC3CC(CC(O)(C3)C1)C2)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C24H32F2O9S/c25-24(26,36(30,31)32)18(27)33-13-20-3-14-1-15(4-20)8-22(7-14,11-20)34-19(28)35-23-9-16-2-17(10-23)6-21(29,5-16)12-23/h14-17,29H,1-13H2,(H,30,31,32)
InChIKeyYPCBEPBQNQMHMD-UHFFFAOYSA-N
MW534.57 g/mol
LogP3.59
Rot. Bonds6

About 1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 88879176) has the molecular formula C24H32F2O9S and a molecular weight of 534.57 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID88879176
Molecular FormulaC24H32F2O9S
Molecular Weight534.57 g/mol
Exact Mass534.17
IUPAC Name1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OC12CC3CC(CC(O)(C3)C1)C2)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C24H32F2O9S/c25-24(26,36(30,31)32)18(27)33-13-20-3-14-1-15(4-20)8-22(7-14,11-20)34-19(28)35-23-9-16-2-17(10-23)6-21(29,5-16)12-23/h14-17,29H,1-13H2,(H,30,31,32)
InChIKeyYPCBEPBQNQMHMD-UHFFFAOYSA-N
XLogP3.59
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.59
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-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid with MolForge

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Related Compounds

2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87157588
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
CID 118358659
1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 146889970
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid
CID 89099594
difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid
CID 123877041
1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 87157316
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 88879176) is 1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is O=C(OC12CC3CC(CC(O)(C3)C1)C2)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is YPCBEPBQNQMHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O9S/c25-24(26,36(30,31)32)18(27)33-13-20-3-14-1-15(4-20)8-22(7-14,11-20)34-19(28)35-23-9-16-2-17(10-23)6-21(29,5-16)12-23/h14-17,29H,1-13H2,(H,30,31,32).
What are the key properties of 1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 534.57 g/mol, XLogP of 3.59, 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-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88879176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).