[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate

C25H34F2O9S — CID 58264812

IUPAC[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
SMILESO=C(COC12CC3CC(C1)CC(C(=O)OCC(F)(F)SOOO)(C3)C2)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C25H34F2O9S/c26-25(27,37-36-35-31)14-32-20(29)21-3-15-1-16(4-21)8-23(7-15,12-21)33-11-19(28)34-24-9-17-2-18(10-24)6-22(30,5-17)13-24/h15-18,30-31H,1-14H2
InChIKeyPAMLSXXVIUOLTH-UHFFFAOYSA-N
MW548.60 g/mol
LogP4.17
Rot. Bonds10

About [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate

[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate (PubChem CID 58264812) has the molecular formula C25H34F2O9S and a molecular weight of 548.60 g/mol. Its IUPAC name is [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
PubChem CID58264812
Molecular FormulaC25H34F2O9S
Molecular Weight548.60 g/mol
Exact Mass548.19
IUPAC Name[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
SMILESO=C(COC12CC3CC(C1)CC(C(=O)OCC(F)(F)SOOO)(C3)C2)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C25H34F2O9S/c26-25(27,37-36-35-31)14-32-20(29)21-3-15-1-16(4-21)8-23(7-15,12-21)33-11-19(28)34-24-9-17-2-18(10-24)6-22(30,5-17)13-24/h15-18,30-31H,1-14H2
InChIKeyPAMLSXXVIUOLTH-UHFFFAOYSA-N
XLogP4.17
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate
CID 58264832
[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate
CID 58264777
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate
CID 59440667
2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
CID 58264703
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate?
The IUPAC name of [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate (CID 58264812) is [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate.
What is the SMILES notation for [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate?
The canonical SMILES for [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate is O=C(COC12CC3CC(C1)CC(C(=O)OCC(F)(F)SOOO)(C3)C2)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate?
The InChIKey is PAMLSXXVIUOLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O9S/c26-25(27,37-36-35-31)14-32-20(29)21-3-15-1-16(4-21)8-23(7-15,12-21)33-11-19(28)34-24-9-17-2-18(10-24)6-22(30,5-17)13-24/h15-18,30-31H,1-14H2.
What are the key properties of [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate?
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate has a molecular weight of 548.60 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate is sourced from PubChem (CID 58264812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).