1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid

C12H16F2O6S — CID 24755564

IUPAC1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
SMILESO=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-9,15H,1-5H2,(H,17,18,19)
InChIKeyWFGUEKIEXGLZRN-UHFFFAOYSA-N
MW326.32 g/mol
LogP0.95
Rot. Bonds3

About 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid (PubChem CID 24755564) has the molecular formula C12H16F2O6S and a molecular weight of 326.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
PubChem CID24755564
Molecular FormulaC12H16F2O6S
Molecular Weight326.32 g/mol
Exact Mass326.06
IUPAC Name1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
SMILESO=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-9,15H,1-5H2,(H,17,18,19)
InChIKeyWFGUEKIEXGLZRN-UHFFFAOYSA-N
XLogP0.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid (CID 24755564) is 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid is O=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
The InChIKey is WFGUEKIEXGLZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-9,15H,1-5H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid has a molecular weight of 326.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 24755564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).