[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate

C15H22F2O6S — CID 59440667

IUPAC[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate
SMILESCCC1(O)C2CC3CC1CC(C(=O)OCC(F)(F)SOOO)(C3)C2
InChIInChI=1S/C15H22F2O6S/c1-2-14(19)10-3-9-4-11(14)7-13(5-9,6-10)12(18)21-8-15(16,17)24-23-22-20/h9-11,19-20H,2-8H2,1H3
InChIKeyWJQIMXKUIUAXFK-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.16
Rot. Bonds7

About [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate

[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate (PubChem CID 59440667) has the molecular formula C15H22F2O6S and a molecular weight of 368.40 g/mol. Its IUPAC name is [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate
PubChem CID59440667
Molecular FormulaC15H22F2O6S
Molecular Weight368.40 g/mol
Exact Mass368.11
IUPAC Name[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate
SMILESCCC1(O)C2CC3CC1CC(C(=O)OCC(F)(F)SOOO)(C3)C2
InChIInChI=1S/C15H22F2O6S/c1-2-14(19)10-3-9-4-11(14)7-13(5-9,6-10)12(18)21-8-15(16,17)24-23-22-20/h9-11,19-20H,2-8H2,1H3
InChIKeyWJQIMXKUIUAXFK-UHFFFAOYSA-N
XLogP3.16
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 130312904
2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 121401572
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
CID 89027582
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate
CID 118909117
2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 118261407
(2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 158483910
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 118909095
[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 122501787
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate (CID 59440667) is [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate is CCC1(O)C2CC3CC1CC(C(=O)OCC(F)(F)SOOO)(C3)C2.
What is the InChIKey of [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate?
The InChIKey is WJQIMXKUIUAXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O6S/c1-2-14(19)10-3-9-4-11(14)7-13(5-9,6-10)12(18)21-8-15(16,17)24-23-22-20/h9-11,19-20H,2-8H2,1H3.
What are the key properties of [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate?
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate has a molecular weight of 368.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 4-ethyl-4-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 59440667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).