1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid

C20H24F2O6S — CID 88954565

IUPAC1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid
SMILESO=C(OCCOC12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C20H24F2O6S/c21-20(22,29(24,25)26)17(23)27-6-7-28-19-11-14-8-15(12-19)10-18(9-14,13-19)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,24,25,26)
InChIKeyAUPJLUHRQXISPF-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.32
Rot. Bonds7

About 1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid (PubChem CID 88954565) has the molecular formula C20H24F2O6S and a molecular weight of 430.47 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid
PubChem CID88954565
Molecular FormulaC20H24F2O6S
Molecular Weight430.47 g/mol
Exact Mass430.13
IUPAC Name1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid
SMILESO=C(OCCOC12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C20H24F2O6S/c21-20(22,29(24,25)26)17(23)27-6-7-28-19-11-14-8-15(12-19)10-18(9-14,13-19)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,24,25,26)
InChIKeyAUPJLUHRQXISPF-UHFFFAOYSA-N
XLogP3.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
CID 89185347
2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161313
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
4-amino-1-(3-phenyl-1-adamantyl)butane-2-sulfonic acid
CID 58052941
2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 135157369
1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88570390
adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid
CID 164992510
2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid (CID 88954565) is 1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid is O=C(OCCOC12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid?
The InChIKey is AUPJLUHRQXISPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O6S/c21-20(22,29(24,25)26)17(23)27-6-7-28-19-11-14-8-15(12-19)10-18(9-14,13-19)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,24,25,26).
What are the key properties of 1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid has a molecular weight of 430.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 88954565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).