2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid

C16H24F2O6S — CID 118579383

IUPAC2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC1C2CC3CC1CC(OCC(=O)OCC(F)(F)S(=O)(=O)O)(C2)C3C
InChIInChI=1S/C16H24F2O6S/c1-9-12-3-11-4-13(9)6-15(5-12,10(11)2)24-7-14(19)23-8-16(17,18)25(20,21)22/h9-13H,3-8H2,1-2H3,(H,20,21,22)
InChIKeyQBPASUUUASJSCA-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.49
Rot. Bonds6

About 2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid

2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 118579383) has the molecular formula C16H24F2O6S and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID118579383
Molecular FormulaC16H24F2O6S
Molecular Weight382.43 g/mol
Exact Mass382.13
IUPAC Name2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC1C2CC3CC1CC(OCC(=O)OCC(F)(F)S(=O)(=O)O)(C2)C3C
InChIInChI=1S/C16H24F2O6S/c1-9-12-3-11-4-13(9)6-15(5-12,10(11)2)24-7-14(19)23-8-16(17,18)25(20,21)22/h9-13H,3-8H2,1-2H3,(H,20,21,22)
InChIKeyQBPASUUUASJSCA-UHFFFAOYSA-N
XLogP2.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid
CID 58091901
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
2-(5,7-dimethyltricyclo[5.2.1.03,9]decane-4-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 149310172
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid
CID 121404214
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091850
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-1-carbonyloxy)ethanesulfonic acid
CID 162575422
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
CID 139555906
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid (CID 118579383) is 2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid is CC1C2CC3CC1CC(OCC(=O)OCC(F)(F)S(=O)(=O)O)(C2)C3C.
What is the InChIKey of 2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is QBPASUUUASJSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O6S/c1-9-12-3-11-4-13(9)6-15(5-12,10(11)2)24-7-14(19)23-8-16(17,18)25(20,21)22/h9-13H,3-8H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid?
2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 382.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dimethyl-1-adamantyl)oxy]acetyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 118579383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).