1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid

C19H22F2O11S — CID 88942468

IUPAC1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid
SMILESO=C(COC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)OC1CCOC1=O
InChIInChI=1S/C19H22F2O11S/c20-19(21,33(26,27)28)17(25)32-14-10-3-9-4-11(14)7-18(5-9,6-10)16(24)30-8-13(22)31-12-1-2-29-15(12)23/h9-12,14H,1-8H2,(H,26,27,28)
InChIKeyMOGHCNWDATTYMD-UHFFFAOYSA-N
MW496.44 g/mol
LogP0.61
Rot. Bonds7

About 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid (PubChem CID 88942468) has the molecular formula C19H22F2O11S and a molecular weight of 496.44 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid
PubChem CID88942468
Molecular FormulaC19H22F2O11S
Molecular Weight496.44 g/mol
Exact Mass496.09
IUPAC Name1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid
SMILESO=C(COC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)OC1CCOC1=O
InChIInChI=1S/C19H22F2O11S/c20-19(21,33(26,27)28)17(25)32-14-10-3-9-4-11(14)7-18(5-9,6-10)16(24)30-8-13(22)31-12-1-2-29-15(12)23/h9-12,14H,1-8H2,(H,26,27,28)
InChIKeyMOGHCNWDATTYMD-UHFFFAOYSA-N
XLogP0.61
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88984238
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-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 90328909
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
[(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190831
1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 162504063
[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59440593
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
CID 89027582
1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 88997909
1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 89309933
2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium
CID 87180992
1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid
CID 121464149

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid (CID 88942468) is 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid is O=C(COC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)OC1CCOC1=O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid?
The InChIKey is MOGHCNWDATTYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O11S/c20-19(21,33(26,27)28)17(25)32-14-10-3-9-4-11(14)7-18(5-9,6-10)16(24)30-8-13(22)31-12-1-2-29-15(12)23/h9-12,14H,1-8H2,(H,26,27,28).
What are the key properties of 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid has a molecular weight of 496.44 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid is sourced from PubChem (CID 88942468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).