1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid

C15H20F2O8S — CID 88984238

IUPAC1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESCOCOC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2
InChIInChI=1S/C15H20F2O8S/c1-23-7-24-12(18)14-4-8-2-9(5-14)11(10(3-8)6-14)25-13(19)15(16,17)26(20,21)22/h8-11H,2-7H2,1H3,(H,20,21,22)
InChIKeyHUFVVMUIRLDVBP-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.35
Rot. Bonds6

About 1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid (PubChem CID 88984238) has the molecular formula C15H20F2O8S and a molecular weight of 398.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
PubChem CID88984238
Molecular FormulaC15H20F2O8S
Molecular Weight398.38 g/mol
Exact Mass398.08
IUPAC Name1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESCOCOC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2
InChIInChI=1S/C15H20F2O8S/c1-23-7-24-12(18)14-4-8-2-9(5-14)11(10(3-8)6-14)25-13(19)15(16,17)26(20,21)22/h8-11H,2-7H2,1H3,(H,20,21,22)
InChIKeyHUFVVMUIRLDVBP-UHFFFAOYSA-N
XLogP1.35
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 162504063
1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid
CID 118651847
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 89309933
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
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 126548339
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
CID 89027582

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid (CID 88984238) is 1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid is COCOC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2.
What is the InChIKey of 1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is HUFVVMUIRLDVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O8S/c1-23-7-24-12(18)14-4-8-2-9(5-14)11(10(3-8)6-14)25-13(19)15(16,17)26(20,21)22/h8-11H,2-7H2,1H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 398.38 g/mol, XLogP of 1.35, 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-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88984238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).