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'}

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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).