2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid

C14H20F2O6S — CID 88879168

IUPAC2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O6S/c15-14(16,23(18,19)20)8-22-12(17)21-7-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-11H,1-8H2,(H,18,19,20)
InChIKeyUZDMFLSQHRAPAI-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.84
Rot. Bonds5

About 2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid

2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid (PubChem CID 88879168) has the molecular formula C14H20F2O6S and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
PubChem CID88879168
Molecular FormulaC14H20F2O6S
Molecular Weight354.37 g/mol
Exact Mass354.09
IUPAC Name2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F2O6S/c15-14(16,23(18,19)20)8-22-12(17)21-7-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-11H,1-8H2,(H,18,19,20)
InChIKeyUZDMFLSQHRAPAI-UHFFFAOYSA-N
XLogP2.84
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.84
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

sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
CID 139555906
2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 87141747
3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 87141637
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 130402849
1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
CID 130375767
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
CID 88594309
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
[2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate
CID 122661216

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid (CID 88879168) is 2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid is O=C(OCC12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid?
The InChIKey is UZDMFLSQHRAPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O6S/c15-14(16,23(18,19)20)8-22-12(17)21-7-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-11H,1-8H2,(H,18,19,20).
What are the key properties of 2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid?
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid has a molecular weight of 354.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 88879168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).