2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C15H18F4O10S2 — CID 89295579

IUPAC2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H18F4O10S2/c16-14(17,30(22,23)24)10(20)28-7-12-2-8-1-9(3-12)5-13(4-8,6-12)29-11(21)15(18,19)31(25,26)27/h8-9H,1-7H2,(H,22,23,24)(H,25,26,27)
InChIKeyXZKRRKHUEZMSQI-UHFFFAOYSA-N
MW498.43 g/mol
LogP1.37
Rot. Bonds7

About 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89295579) has the molecular formula C15H18F4O10S2 and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID89295579
Molecular FormulaC15H18F4O10S2
Molecular Weight498.43 g/mol
Exact Mass498.03
IUPAC Name2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H18F4O10S2/c16-14(17,30(22,23)24)10(20)28-7-12-2-8-1-9(3-12)5-13(4-8,6-12)29-11(21)15(18,19)31(25,26)27/h8-9H,1-7H2,(H,22,23,24)(H,25,26,27)
InChIKeyXZKRRKHUEZMSQI-UHFFFAOYSA-N
XLogP1.37
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 146889970
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
1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 87157316
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87157588
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
CID 130375767
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 89295579) is 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is XZKRRKHUEZMSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4O10S2/c16-14(17,30(22,23)24)10(20)28-7-12-2-8-1-9(3-12)5-13(4-8,6-12)29-11(21)15(18,19)31(25,26)27/h8-9H,1-7H2,(H,22,23,24)(H,25,26,27).
What are the key properties of 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 498.43 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89295579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).