1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid

C15H20F2O8S — CID 58091901

IUPAC1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid
SMILESO=COC12CC3CC(C1)CC(OCC(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H20F2O8S/c16-15(17,26(20,21)22)8-23-12(19)6-24-13-2-10-1-11(3-13)5-14(4-10,7-13)25-9-18/h9-11H,1-8H2,(H,20,21,22)
InChIKeyIITDTWMPUSKLFY-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.29
Rot. Bonds8

About 1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid (PubChem CID 58091901) has the molecular formula C15H20F2O8S and a molecular weight of 398.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid
PubChem CID58091901
Molecular FormulaC15H20F2O8S
Molecular Weight398.38 g/mol
Exact Mass398.08
IUPAC Name1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid
SMILESO=COC12CC3CC(C1)CC(OCC(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H20F2O8S/c16-15(17,26(20,21)22)8-23-12(19)6-24-13-2-10-1-11(3-13)5-14(4-10,7-13)25-9-18/h9-11H,1-8H2,(H,20,21,22)
InChIKeyIITDTWMPUSKLFY-UHFFFAOYSA-N
XLogP1.29
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 118579383
2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
CID 118231693
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140854905
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
CID 88594309
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 162613709
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89418738
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
CID 139555906

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid (CID 58091901) is 1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid is O=COC12CC3CC(C1)CC(OCC(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2.
What is the InChIKey of 1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid?
The InChIKey is IITDTWMPUSKLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O8S/c16-15(17,26(20,21)22)8-23-12(19)6-24-13-2-10-1-11(3-13)5-14(4-10,7-13)25-9-18/h9-11H,1-8H2,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid has a molecular weight of 398.38 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 58091901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).