1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid

C17H24F2O7S2 — CID 89309933

IUPAC1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(OC1C2CC3CC1CC(COC1CSCCO1)(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H24F2O7S2/c18-17(19,28(21,22)23)15(20)26-14-11-3-10-4-12(14)7-16(5-10,6-11)9-25-13-8-27-2-1-24-13/h10-14H,1-9H2,(H,21,22,23)
InChIKeyIYXCJKYUVBSFGR-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.31
Rot. Bonds6

About 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid (PubChem CID 89309933) has the molecular formula C17H24F2O7S2 and a molecular weight of 442.50 g/mol. Its IUPAC name is 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
PubChem CID89309933
Molecular FormulaC17H24F2O7S2
Molecular Weight442.50 g/mol
Exact Mass442.09
IUPAC Name1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(OC1C2CC3CC1CC(COC1CSCCO1)(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H24F2O7S2/c18-17(19,28(21,22)23)15(20)26-14-11-3-10-4-12(14)7-16(5-10,6-11)9-25-13-8-27-2-1-24-13/h10-14H,1-9H2,(H,21,22,23)
InChIKeyIYXCJKYUVBSFGR-UHFFFAOYSA-N
XLogP2.31
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-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-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 89007067
1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 162504063
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88984238
1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
CID 130375767
2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89408594
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid
CID 88942468
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
CID 88942514
1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
CID 146727546
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid
CID 123331204

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid (CID 89309933) is 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid is O=C(OC1C2CC3CC1CC(COC1CSCCO1)(C3)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is IYXCJKYUVBSFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O7S2/c18-17(19,28(21,22)23)15(20)26-14-11-3-10-4-12(14)7-16(5-10,6-11)9-25-13-8-27-2-1-24-13/h10-14H,1-9H2,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 442.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89309933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).